data_mmcif_investigation.dic _datablock.id mmcif_investigation.dic _datablock.description ; This data block holds the Investigation dictionary for capturing metadata for related datasets. This dictionary is based on data categories found in the PDBx/mmCIF dictionary (http://mmcif.wwpdb.org). This data block includes Ligand screening (e.g. Fragment libraries) investigation dictionary. ; # _dictionary.title mmcif_investigation.dic _dictionary.datablock_id mmcif_investigation.dic _dictionary.version 1.0.6.1 # loop_ _dictionary_history.version _dictionary_history.update _dictionary_history.revision 0.1 2012-04-11 ; Changes (JW): + Initial version ; 0.2 2012-05-02 ; Changes (JW): + Remove author relationship ; 0.3 2012-09-01 ; Changes (JW): + Adjust data types ; 0.4 2022-10-18 ; Changes (EP): + Version separated from core dictonary. Many intermediate versions took place. ; 1.0.0 2022-06-30 ; Changes (JT) + Initial collation of mmcif_pdbx and mmcif_ma categories ; 1.0.1 2022-06-31 ; Changes (JT) + Corrections made to parent:child links and mandatory items ; 1.0.2 2022-07-12 ; Changes (JT) + Namespace changes for investigation files. ; 1.0.3 2022-07-15 ; Changes (JT) + Added references to in silico methods and DBs ; 1.0.4 2022-01-12 ; Changes (GE) + Added "instance_id" to pdbx_investigation_exp so for one experimemt_id can have a BMRB / EMDB code and PDB code. + Corrections made to parent:child links, key items and mandatory items + Added: _category_group.id to further clarify "investigation_group" vs "fraghub group" categories + Changed data items in _pdbx_investigation category + The _pdbx_investigation categories have been more standardized and now all included term the "pdbx_investigation" e.g. pdbi has been replaced with pdbx_investigation + Changed: _pdbx_entity_poly --> _pdbx_investigation_entity_poly _pdbx_entity_poly_link --> _pdbx_investigation_poly_descript _pdbx_entity_nonpoly --> _pdbx_investigation_entity_nonpoly _pdbx_entity_nonpoly_link --> _pdbx_investigation_nonpoly_descript + _pdbx_investigation_exp.exp_method is now "line" instead of "text" + The _fraghub_investigation cateories have been more standardized and now all included term the "fraghub_investigation". + Changed: _fraghub_investigation_frag_screening_exp --> _fraghub_investigation_screening_exp _fraghub_entity_frag_library_link --> _fraghub_investigation_screen_descript _fraghub_entity_frag_library --> _fraghub_investigation_entity_screen _pdbx_investigation_series --> _fraghub_investigation_series _pdbx_investigation_campaign --> _fraghub_investigation_campaign ; 1.0.4.5 2022-02-14 ; Minor changes (GE) + Corrections made to parent:child links, key items and mandatory items + Url examples include either https or http ; 1.0.4.6 2022-12-12 ; Changes (GE) + Multiple corrections + Corrections made to parent:child links, key items and mandatory items + Added to _item_type_list and added _item_units_list, etc (from mmcif_pdbx_v50) ; 1.0.4.7 2024-02-08 ; Minor changes (GE): + Changed from: _pdbx_fraghub_investigation_campaign.pipeline_verison to: _pdbx_fraghub_investigation_campaign.pipeline-verison + Enumeration list expanded for pdbx _fraghub_investigation_campaign.facility (also: changed _item_type.code to line from code) + Made non-mandatory: _pdbx_fraghub_investigation_screening_result.fraglib_component_id _pdbx_fraghub_investigation_screening_exp.exp_acc + Added to category: _pdbx_fraghub_investigation_screening_exp to: _pdbx_fraghub_investigation_screening_exp.archive_db_acc + In _pdbx_fraghub_investigation_screening_exp.exp_method: changed from: EM to: "ELECTRON MICROSCOPY" (also fixed mispelling in enumeration) ; 1.0.4.8 2024-09-10 ; Minor changes (GE): + Added / changed enumerated list of libraries in _pdbx_fraghub_investigation_series.fragment_lib + Added new items to _pdbx_fraghub_investigation_fraglib_component for: - inchikey_descriptor (manditory) - authors_SMILES (this item maybe removed -- added to test usefulness of capturing authors SMILES but need to discuss as not standardized) + Changed items to _pdbx_fraghub_investigation_fraglib_component for: - inchi_descriptor (not required) + Added new item to _pdbx_investigation_entity_nonpoly for: - inchikey_descriptor (manditory) + Changed items to _pdbx_investigation_entity_nonpoly for: - inchi_descriptor (not required) ; 1.0.4.9 2024-09-10 ; Minor changes (ge): + Added / changed enumerated list of libraries in _pdbx_fraghub_investigation_series.fragment_lib + Changed items to _pdbx_fraghub_investigation_fraglib_component for: - inchi_descriptor (not required) + Added new item to _pdbx_investigation_entity_nonpoly for: - inchikey_descriptor (manditory) + Changed items to _pdbx_investigation_entity_nonpoly for: - inchi_descriptor (not required) ; 1.0.5 2025-04-11 ; Changes (ge): + Updated description for _pdbx_fraghub_investigation_series category. + Added / changed enumerated list of libraries in _pdbx_fraghub_investigation_series.fragment_lib + Added new items to _pdbx_fraghub_investigation_series to capture providence of fragment library identification: - fragment_lib_purchase_year - fragment_lib_identification_method + Added new items to _pdbx_fraghub_investigation_fraglib_component to better capture chemical descriptors providence: - isomeric_smiles - isomeric_smiles_program - isomeric_smiles_program_version - inchi_descriptor_program - inchi_descriptor_program_version - inchikey_descriptor_program - inchikey_descriptor_program_version + Added new item to _pdbx_investigation_entity_nonpoly for: - isomeric_smiles - isomeric_smiles_program - isomeric_smiles_program_version - inchi_descriptor_program - inchi_descriptor_program_version - inchikey_descriptor_program - inchikey_descriptor_program_version + Updated item description in _pdbx_fraghub_investigation_fraglib_component and _pdbx_investigation_entity_nonpoly of: - name - cas_identifier ; 1.0.6 2025-08-30 ; Changes (ge): + Changed (fraghub to ligscreen changes): _pdbx_fraghub_investigation_lib_component_mix --> _pdbx_ligscreen_investigation_lib_component_mix _pdbx_fraghub_investigation_lib_component_mix.frag_component_id --> _pdbx_ligscreen_investigation_lib_component_mix.lib_component_id _pdbx_fraghub_investigation_lib_component --> _pdbx_ligscreen_investigation_lib_component _pdbx_fraghub_investigation_campaign --> _pdbx_ligscreen_investigation_campaign _pdbx_fraghub_investigation_series --> _pdbx_ligscreen_investigation_series _pdbx_fraghub_investigation_screening_exp --> _pdbx_ligscreen_investigation_screening_exp _pdbx_fraghub_investigation_screening_exp.frag_component_mix_id --> _pdbx_fraghub_investigation_screening_exp.lib_component_mix_id + Changed to "Ligand Screening" from "Fragment Screening" in the enumerated options listed under _pdbx_investigation.type + Changed to "ligscreen" from "fraghub" in the enumerated options listed under _pdbx_investigation.db + Updated _category_examples section appropriately in _pdbx_investigation. + Updated category and item descriptions section appropriately to address the dictionary being relevant to all ligand screens (not just fragment screens). + Various small fixes: - _pdbx_investigation.project --> _pdbx_investigation.project_id - _pdbx_investigation_focus.component_id --> _pdbx_investigation_focus.key_component_id - _pdbx_ligscreen_investigation_campaign.pipeline-version --> _pdbx_ligscreen_investigation_campaign.pipeline_version - in _pdbx_investigation_archived_data.archive_db_name enumeration list changed PDB-DEV to PDB-IHM + Admin-type fixes: - removed, or replaced with mmcif_investigation.dic, instances of mmcif_pdbx_audit_support-extension.dic (old name for dictionary) - added _item_enumeration.name in all enumeration lists for items + To capture history of ligand screening and time-resolved seperately in future --> changed PDBX_DICTIONARY_COMPONENT and PDBX_DICTIONARY_COMPONENT_HISTORY categories For PDBX_DICTIONARY_COMPONENT_HISTORY category added placeholder info for dictionary_component_id: - mmcif_investigation_timeresolved.dic - mmcif_investigation_ligscreen.dic (replacing mmcif_investigation_fraghub.dic) + Updated to mmcif_investigation.dic - _datablock.id - _dictionary.title - _dictionary.datablock_id + Reclassify the category_group appropriately, with the following groups: - investigation_group - investigation_sample_group (new category group) - ligscreen_group (changed from "fraghub_group" as id in CATEGORY_GROUP_LIST category) + Removed the following categories (and associated items) - _citation - _citation_author - _pdbx_audit - _pdbx_audit_support - _pdbx_investigation_status - _contact_author + Added category: PDBX_LIGSCREEN_INVESTIGATION_AUTHOR, including the following items: - campaign_id - investigation_id - ordinal - name - identifier_orcid + Added items to ITEM_TYPE_LIST category, with the following new _item_type_list.code: - inchi - inchikey - yyyy + Updated items in PDBX_INVESTIGATION_ENTITY_POLY - item changed: seq_one_letter_code --> seq_one_letter_code_with_nstd - item added: seq_one_letter_code_sample - item removed: src_method + Additions were made to enable capture of biological entity information when protein / DNA / RNA sequence is unknown. - In PDBX_INVESTIGATION_SAMPLE category: = Changed _pdbx_investigation_sample.poly_descript_id so it is not a manditory item = Added New item _pdbx_investigation_sample.descript_id as a non-manditory item - New category called PDBX_INVESTIGATION_ENTITY, with items: = entity_id = poly_entity_id = src_method = src_organism_scientific = src_ncbi_taxonomy_id - New category called PDBX_INVESTIGATION_DESCRIPT, with items: = id = entity_id ; 1.0.6.1 2026-01-18 ; Changes (ge): + added value to _pdbx_ligscreen_investigation_campaign.proc_pipeline enumeration list: - value: XCE-XCA - detail: "XChem Explorer and XChem Align" + added enumeration list _pdbx_ligscreen_investigation_screening_exp.data_deposited: - values: N, Y - detail: "No. Data is NOT deposited.", "Yes. Data is deposited" + _pdbx_ligscreen_investigation_screening_exp.data_deposited was updated from 'line' to 'code' (aka no space) + _pdbx_ligscreen_investigation_lib_component: - inchi_descriptor was update from 'text' to 'inchi' - inchikey was update from 'text' to 'inchikey' + for _pdbx_investigation_entity_nonpoly: - inchi_descriptor was update from 'text' to 'inchi' - inchikey was update from 'text' to 'inchikey' + for _pdbx_ligscreen_investigation_screening_result added: - item reflns_res_high reports the high resolution cut-off used in data processing. + added new category _pdbx_ligscreen_investigation_audit_conform with the following items: - dict_name, dict_version, dict_location + added new category _pdbx_ligscreen_investigation_revision with the following items: - investigation_id, revision_ordinal, revision_date, revision_type, major_revision, minor_revision, revision_description + added new category _pdbx_ligscreen_investigation_revision_details with the following items: - ordinal, revision_ordinal, revision_category, revision_item + added new category _pdbx_ligscreen_investigation_software with the following items: - ordinal, name, version, version_year, contact_author, contact_author_email, location, language, mods, description, reference_DOI ; # loop_ _category_group_list.id _category_group_list.parent_id _category_group_list.description inclusive_group . "The parent category group containing all of the data categories in the macromolecular dictionary." investigation_group inclusive_group "Categories that describe an investigation." investigation_sample_group inclusive_group "Categories that describe the sample details for datasets grouped by investigation." ligscreen_group inclusive_group "Categories that describe ligand screening investigations (e.g. fragment libraries, structure-activity-relationship (SAR) series." # loop_ _item_type_list.code _item_type_list.primitive_code _item_type_list.construct _item_type_list.detail code char ;[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ; "Single word codes" ucode uchar ;[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ; "Single word codes (case insensitive)" line char ;[ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ; "Multi-word items" uline uchar ;[ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ; "Multi-word items (case insensitive)" text char ;[ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ; "Multi-line text" int numb "[+-]?[0-9]+" "Signed integers" float numb -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? "Floating point numbers" positive_int numb "[1-9][0-9]*" "Positive integers (1,2,3,...)" int-range numb "[+-]?[0-9]+-[+-]?[0-9]+" "Integer ranges" float-range numb -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)? "Floating point ranges" name uchar "_[_A-Za-z0-9]+[.][_A-Za-z0-9\<\>%/-]+" "mmCIF data item names" idname uchar "[_A-Za-z0-9]+" "Simple identifiers" asym_id char "[A-Za-z0-9]+" "Chain or asymmetric unit identifiers" pdb_id char ([1-9][A-Z0-9]{3}|PDB_[A-Z0-9]{8}) "PDB entry codes" emd_id char EMD-[0-9]{4,} "EMDB entry codes" yyyy-mm-dd char "[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]" "Standard CIF date format" yyyy char "[0-9]?[0-9]?[0-9][0-9]" "Year only" yyyy-mm-dd:hh:mm char "[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?" "Date with optional time" yyyy-mm-dd:hh:mm-flex char "[0-9][0-9][0-9][0-9](-[0-9]?[0-9])?(-[0-9][0-9])?(:[0-9]?[0-9]:[0-9][0-9])?" "Flexible date-time format" date_dep char ([1-9][0-9](([02468][048])|([13579][26]))-02-29)|[1-9][0-9][0-9][0-9]-((((0[1-9])|(1[0-2]))-((0[1-9])|(1[0-9])|(2[0-8])))|((((0[13578])|(1[02]))-31)|(((0[1,3-9])|(1[0-2]))-(29|30)))) "Validated deposition date" uchar1 uchar "[+]?[A-Za-z0-9]" "Single character codes" uchar3 uchar "[+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?" "Three character codes" uchar5 uchar "[+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?[A-Za-z0-9]?[A-Za-z0-9]?" "Five character codes" code30 char .?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.? "String limited to 30 characters" email uchar "[a-zA-Z0-9_.+-]+@[a-zA-Z0-9-]+\\.[a-zA-Z0-9.-]+" "Email addresses" deposition_email uchar "[a-zA-Z0-9_.+-]+@[a-zA-Z0-9-]+\\.[a-zA-Z0-9.-]+" "Deposition contact email" phone uchar ;[_,.;:"&<>/\\{}'`~!@#$%A-Za-z0-9*|+-]* ; "Phone numbers" fax uchar ;[_,.;:"&<>/\\{}'`~!@#$%A-Za-z0-9*|+-]* ; "Fax numbers" orcid_id char "[0-9]{4}-[0-9]{4}-[0-9]{4}-([0-9]{3}X|[0-9]{4})" "ORCID identifiers" citation_doi char 10\\..* "Citation DOI" exp_data_doi char 10\\.[0-9]{4,9}/[-._;()/:A-Za-z0-9]+ "Experimental data DOI" inchi char InChI=1S?/[A-Za-z0-9\\-\\+\\.,;()/]+ "InChI chemical identifiers" inchikey char "[a-zA-Z]{14}-[a-zA-Z]{10}-[a-zA-Z]" "InChI key identifiers" seq-one-letter-code char ([\\nUGPAVLIMCFYWHKRQNEDSTX]+|\\([0-9A-Z][0-9A-Z]?[0-9A-Z]?\\))+ "One-letter amino acid codes with modifications" sequence_dep char "[a-zA-Z0-9\\t \\r\\n\\v\\f\\(\\)]+$" "Deposition sequence format" atcode char ;[ _(),.;:"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ; "Atom name codes" symop char ([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])? "Symmetry operation codes" symmetry_operation char "[-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+" "Symmetry operation expressions" point_symmetry char "[CD][1-9]|[CD][1-9][0-9]*|T|O|I" "Point symmetry notation" point_group char (C[1-9][0-9]*|D[2-9]|D[1-9][0-9]+|O|T|I) "Point group in Schoenflies notation" point_group_helical char "[CD][1-9][0-9]*" "Helical point group symmetry" 3x4_matrix char "((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n([\\t ]*\\n)*)){2}((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n?([\\t ]*\\n)*))[ \\t]*" "Single 3x4 transformation matrix" 3x4_matrices char "(((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n([\\t ]*\\n)*)){3})*((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n([\\t ]*\\n)*)){2}((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n?([\\t ]*\\n)*))[ \\t]*" "Multiple 3x4 transformation matrices" operation_expression char ;[ \\t_(),.;:"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ; "Parenthetical operation expressions" id_list char "[A-Za-z0-9]+(,[A-Za-z0-9]+)*" "Comma-separated identifier lists" id_list_spc char "[ \\t]*[A-Za-z0-9]+([ \\t]*,[ \\t]*[A-Za-z0-9]+)*[ \\t]*" "Spaced comma-separated identifier lists" ucode-alphanum-csv uchar "[A-Za-z0-9]+(,[A-Za-z0-9]+)?" "Comma-separated alphanumeric codes" pdbx_PDB_obsoleted_db_id char "[0-9][0-9a-zA-Z]{3}( [0-9][0-9a-zA-Z]{3})*" "Space-separated PDB obsolete IDs" ec-type char "([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-)))(([ ]*,[ ]*)([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-))))*" "Enzyme Commission numbers" author char "[A-Za-z0-9_]+(( |-|'|\\. )[A-Za-z0-9_]+)*( Jr.| III)?, [A-Za-z0-9_]\\.(-?[A-Za-z0-9_]+\\.)*$" "Author names in PDB format" boolean char YES|NO "Boolean values" any char .* "Any data type (catch-all)" binary char ;\\n--CIF-BINARY-FORMAT-SECTION--\\n\\[ \\n\\t()_,.;:"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*\\\\n--CIF-BINARY-FORMAT-SECTION----\\n ; "Binary data sections" pdbx_related_db_id char ;[_.:"&<>()/\\{}'`~!@#$%A-Za-z0-9*|+-]* ; "Related database identifiers" # loop_ _item_units_list.code _item_units_list.detail metres "metres (metres)" centimetres "centimetres (metres * 10^( -2)^)" millimetres "millimetres (metres * 10^( -3)^)" micrometres "micrometres (metres * 10^( -6)^)" nanometres "nanometres (metres * 10^( -9)^)" nanometers "nanometers (metres * 10^( -9)^)" angstroms "angstroms (metres * 10^(-10)^)" picometres "picometres (metres * 10^(-12)^)" femtometres "femtometres (metres * 10^(-15)^)" reciprocal_metres "reciprocal metres (metres^(-1)^)" reciprocal_centimetres "reciprocal centimetres ((metres * 10^( -2))^(-1))" reciprocal_millimetres "reciprocal millimetres ((metres * 10^( -3)^)^(-1)^)" reciprocal_nanometres "reciprocal nanometres ((metres * 10^( -9)^)^(-1)^)" reciprocal_angstroms "reciprocal angstroms ((metres * 10^(-10)^)^(-1)^)" reciprocal_picometres "reciprocal picometres ((metres * 10^(-12)^)^(-1)^)" micrometres_squared "micrometres squared (metres * 10^( -6)^)^2^" nanometres_squared "nanometres squared (metres * 10^( -9)^)^2^" angstroms_squared "angstroms squared (metres * 10^(-10)^)^2^" 8pi2_angstroms_squared "8pi^2^ * angstroms squared (metres * 10^(-10)^)^2^" picometres_squared "picometres squared (metres * 10^(-12)^)^2^" nanometres_cubed "nanometres cubed (metres * 10^( -9)^)^3^" angstroms_cubed "angstroms cubed (metres * 10^(-10)^)^3^" picometres_cubed "picometres cubed (metres * 10^(-12)^)^3^" kilopascals kilopascals gigapascals gigapascals hours hours minutes minutes seconds seconds microseconds "microseconds (seconds * 10^( -6)^)" femtoseconds "femtoseconds (seconds * 10^( -15)^)" degrees "degrees (of arc)" milliradians "milliradians (of arc)" degrees_per_minute "degrees (of arc) per minute" celsius "degrees (of temperature) Celsius" kelvins "temperature in Kelvin" electrons electrons electrons_squared "electrons squared" electrons_per_nanometres_cubed "electrons per nanometres cubed (electrons/(metres * 10^( -9)^)^(-3)^)" electrons_per_angstroms_cubed "electrons per angstroms cubed (electrons/(metres * 10^(-10)^)^(-3)^)" electrons_per_picometres_cubed "electrons per picometres cubed (electrons/(metres * 10^(-12)^)^(-3)^)" ions_per_cm_squared_per_sec "ions per centimetre squared per second (ions/(meters * 10^(-2)^)^(-2)/second^)" kilowatts kilowatts milliamperes milliamperes kilovolts kilovolts volts volts arbitrary "arbitrary system of units." angstroms_degrees "angstroms * degrees" degrees_squared "degrees squared" mg_per_ml "milliliter per milligram" ml_per_min "milliliters per minute" microliters_per_min "microliters per minute" milliliters "liter / 1000" milligrams "grams / 1000" megadaltons megadaltons kilodaltons kilodaltons kilodaltons/nanometer kilodaltons/nanometer microns_squared "micrometres squared (metres * 10^( -6)^)^2^" microns "micrometres (metres * 10^( -6)^)" electrons_angstrom_squared "electrons square angstrom" electron_volts "electron volts" kiloelectron_volts "KeV (electron volts * 10^( 3)^)" millimolar millimolar megagrams_per_cubic_metre "megagrams per cubic metre" pixels_per_millimetre "pixels per millimetre" counts counts counts_per_photon "counts per photon" pascals pascals teraphotons_per_pulse "(photons * 10^( 12)^) per pulse" joules Joules microjoules "joules * 10^( -6)^" hertz "reciprocal seconds" # loop_ _item_units_conversion.from_code _item_units_conversion.to_code _item_units_conversion.operator _item_units_conversion.factor metres centimetres * 1.0E+02 metres millimetres * 1.0E+03 metres nanometres * 1.0E+09 metres angstroms * 1.0E+10 metres picometres * 1.0E+12 metres femtometres * 1.0E+15 centimetres millimetres * 1.0E+01 centimetres nanometres * 1.0E+07 centimetres angstroms * 1.0E+08 centimetres picometres * 1.0E+10 centimetres femtometres * 1.0E+13 millimetres centimetres * 1.0E-01 millimetres nanometres * 1.0E+06 millimetres angstroms * 1.0E+07 millimetres picometres * 1.0E+09 millimetres femtometres * 1.0E+12 nanometres centimetres * 1.0E-07 nanometres millimetres * 1.0E-06 nanometres angstroms * 1.0E+01 nanometres picometres * 1.0E+03 nanometres femtometres * 1.0E+06 angstroms centimetres * 1.0E-08 angstroms millimetres * 1.0E-07 angstroms nanometres * 1.0E-01 angstroms picometres * 1.0E+02 angstroms femtometres * 1.0E+05 picometres centimetres * 1.0E-10 picometres millimetres * 1.0E-09 picometres nanometres * 1.0E-03 picometres angstroms * 1.0E-02 picometres femtometres * 1.0E+03 femtometres centimetres * 1.0E-13 femtometres millimetres * 1.0E-12 femtometres nanometres * 1.0E-06 femtometres angstroms * 1.0E-05 femtometres picometres * 1.0E-03 reciprocal_centimetres reciprocal_millimetres * 1.0E-01 reciprocal_centimetres reciprocal_nanometres * 1.0E-07 reciprocal_centimetres reciprocal_angstroms * 1.0E-08 reciprocal_centimetres reciprocal_picometres * 1.0E-10 reciprocal_millimetres reciprocal_centimetres * 1.0E+01 reciprocal_millimetres reciprocal_nanometres * 1.0E-06 reciprocal_millimetres reciprocal_angstroms * 1.0E-07 reciprocal_millimetres reciprocal_picometres * 1.0E-09 reciprocal_nanometres reciprocal_centimetres * 1.0E+07 reciprocal_nanometres reciprocal_millimetres * 1.0E+06 reciprocal_nanometres reciprocal_angstroms * 1.0E-01 reciprocal_nanometres reciprocal_picometres * 1.0E-03 reciprocal_angstroms reciprocal_centimetres * 1.0E+08 reciprocal_angstroms reciprocal_millimetres * 1.0E+07 reciprocal_angstroms reciprocal_nanometres * 1.0E+01 reciprocal_angstroms reciprocal_picometres * 1.0E-02 reciprocal_picometres reciprocal_centimetres * 1.0E+10 reciprocal_picometres reciprocal_millimetres * 1.0E+09 reciprocal_picometres reciprocal_nanometres * 1.0E+03 reciprocal_picometres reciprocal_angstroms * 1.0E+01 nanometres_squared angstroms_squared * 1.0E+02 nanometres_squared picometres_squared * 1.0E+06 angstroms_squared nanometres_squared * 1.0E-02 angstroms_squared picometres_squared * 1.0E+04 angstroms_squared 8pi2_angstroms_squared * 78.9568 picometres_squared nanometres_squared * 1.0E-06 picometres_squared angstroms_squared * 1.0E-04 nanometres_cubed angstroms_cubed * 1.0E+03 nanometres_cubed picometres_cubed * 1.0E+09 angstroms_cubed nanometres_cubed * 1.0E-03 angstroms_cubed picometres_cubed * 1.0E+06 picometres_cubed nanometres_cubed * 1.0E-09 picometres_cubed angstroms_cubed * 1.0E-06 kilopascals gigapascals * 1.0E-06 gigapascals kilopascals * 1.0E+06 hours minutes * 6.0E+01 hours seconds * 3.6E+03 hours microseconds * 3.6E+09 minutes hours / 6.0E+01 minutes seconds * 6.0E+01 minutes microseconds * 6.0E+07 seconds hours / 3.6E+03 seconds minutes / 6.0E+01 seconds microseconds * 1.0E+06 microseconds hours / 3.6E+09 microseconds minutes / 6.0E+07 microseconds seconds / 1.0E+06 celsius kelvins - 273.0 kelvins celsius + 273.0 electrons_per_nanometres_cubed electrons_per_angstroms_cubed * 1.0E+03 electrons_per_nanometres_cubed electrons_per_picometres_cubed * 1.0E+09 electrons_per_angstroms_cubed electrons_per_nanometres_cubed * 1.0E-03 electrons_per_angstroms_cubed electrons_per_picometres_cubed * 1.0E+06 electrons_per_picometres_cubed electrons_per_nanometres_cubed * 1.0E-09 electrons_per_picometres_cubed electrons_per_angstroms_cubed * 1.0E-06 # _pdbx_dictionary_component.datablock_id mmcif_investigation.dic _pdbx_dictionary_component.dictionary_component_id mmcif_investigation_ligscreen.dic _pdbx_dictionary_component.title "ligscreen extension" _pdbx_dictionary_component.version 1.0.6.1 # _pdbx_dictionary_component_history.dictionary_component_id mmcif_investigation_ligscreen.dic _pdbx_dictionary_component_history.version 1.0.6.1 _pdbx_dictionary_component_history.update 2025-09-17 _pdbx_dictionary_component_history.revision ; Changes (TBD): + To be added ; # loop_ _pdbx_item_linked_group.category_id _pdbx_item_linked_group.link_group_id _pdbx_item_linked_group.label _pdbx_item_linked_group.context _pdbx_item_linked_group.condition_id pdbx_investigation_archived_data 1 pdbx_investigation_archived_data:pdbx_investigation:1 . . pdbx_investigation_focus 1 pdbx_investigation_focus:pdbx_investigation:1 . . pdbx_ligscreen_investigation_author 1 pdbx_ligscreen_investigation_author:pdbx_investigation:1 . . pdbx_ligscreen_investigation_author 2 pdbx_ligscreen_investigation_author:pdbx_ligscreen_investigation_campaign:2 . . pdbx_ligscreen_investigation_campaign 1 pdbx_ligscreen_investigation_campaign:pdbx_investigation:1 . . pdbx_ligscreen_investigation_series 1 pdbx_ligscreen_investigation_series:pdbx_investigation:1 . . pdbx_ligscreen_investigation_series 2 pdbx_ligscreen_investigation_series:pdbx_ligscreen_investigation_campaign:2 . . pdbx_ligscreen_investigation_screening_exp 1 pdbx_ligscreen_investigation_screening_exp:pdbx_investigation:1 . . pdbx_ligscreen_investigation_screening_exp 2 pdbx_ligscreen_investigation_screening_exp:pdbx_ligscreen_investigation_campaign:2 . . pdbx_ligscreen_investigation_screening_exp 3 pdbx_ligscreen_investigation_screening_exp:pdbx_ligscreen_investigation_series:3 . . pdbx_ligscreen_investigation_screening_exp 4 pdbx_ligscreen_investigation_screening_exp:pdbx_investigation_sample:4 . . pdbx_ligscreen_investigation_screening_exp 5 pdbx_ligscreen_investigation_screening_exp:pdbx_ligscreen_investigation_lib_component_mix:5 . . pdbx_ligscreen_investigation_screening_exp 6 pdbx_ligscreen_investigation_screening_exp:pdbx_investigation_archived_data:6 . . pdbx_ligscreen_investigation_screening_result 1 pdbx_ligscreen_investigation_screening_result:pdbx_ligscreen_investigation_screening_exp:1 . . pdbx_ligscreen_investigation_screening_result 2 pdbx_ligscreen_investigation_screening_result:pdbx_ligscreen_investigation_lib_component:2 . . pdbx_ligscreen_investigation_lib_component_mix 1 pdbx_ligscreen_investigation_lib_component_mix:pdbx_ligscreen_investigation_lib_component:1 . . pdbx_investigation_poly_descript 1 pdbx_investigation_poly_descript:pdbx_investigation_entity_poly:1 . . pdbx_investigation_nonpoly_descript 1 pdbx_investigation_nonpoly_descript:pdbx_investigation_entity_nonpoly:1 . . pdbx_investigation_descript 1 pdbx_investigation_descript:pdbx_investigation_entity:1 . . pdbx_investigation_entity 1 pdbx_investigation_entity:pdbx_investigation_entity_poly:1 . . pdbx_investigation_sample 1 pdbx_investigation_sample:pdbx_investigation:1 . . pdbx_investigation_sample 2 pdbx_investigation_sample:pdbx_investigation_poly_descript:2 . . pdbx_investigation_sample 3 pdbx_investigation_sample:pdbx_investigation_nonpoly_descript:3 . . pdbx_investigation_sample 4 pdbx_investigation_sample:pdbx_investigation_descript:4 . . pdbx_ligscreen_investigation_revision_details 1 pdbx_ligscreen_investigation_revision_details:pdbx_ligscreen_investigation_revision:1 . . # loop_ _pdbx_item_linked_group_list.child_category_id _pdbx_item_linked_group_list.link_group_id _pdbx_item_linked_group_list.child_name _pdbx_item_linked_group_list.parent_name _pdbx_item_linked_group_list.parent_category_id pdbx_investigation_archived_data 1 "_pdbx_investigation_archived_data.investigation_id" "_pdbx_investigation.id" pdbx_investigation pdbx_investigation_focus 1 "_pdbx_investigation_focus.investigation_id" "_pdbx_investigation.id" pdbx_investigation pdbx_ligscreen_investigation_author 1 "_pdbx_ligscreen_investigation_author.investigation_id" "_pdbx_investigation.id" pdbx_investigation pdbx_ligscreen_investigation_author 2 "_pdbx_ligscreen_investigation_author.campaign_id" "_pdbx_ligscreen_investigation_campaign.campaign_id" pdbx_ligscreen_investigation_campaign pdbx_ligscreen_investigation_campaign 1 "_pdbx_ligscreen_investigation_campaign.investigation_id" "_pdbx_investigation.id" pdbx_investigation pdbx_ligscreen_investigation_series 1 "_pdbx_ligscreen_investigation_series.investigation_id" "_pdbx_investigation.id" pdbx_investigation pdbx_ligscreen_investigation_series 2 "_pdbx_ligscreen_investigation_series.campaign_id" "_pdbx_ligscreen_investigation_campaign.campaign_id" pdbx_ligscreen_investigation_campaign pdbx_ligscreen_investigation_screening_exp 1 "_pdbx_ligscreen_investigation_screening_exp.investigation_id" "_pdbx_investigation.id" pdbx_investigation pdbx_ligscreen_investigation_screening_exp 2 "_pdbx_ligscreen_investigation_screening_exp.campaign_id" "_pdbx_ligscreen_investigation_campaign.campaign_id" pdbx_ligscreen_investigation_campaign pdbx_ligscreen_investigation_screening_exp 3 "_pdbx_ligscreen_investigation_screening_exp.series_id" "_pdbx_ligscreen_investigation_series.series_id" pdbx_ligscreen_investigation_series pdbx_ligscreen_investigation_screening_exp 4 "_pdbx_ligscreen_investigation_screening_exp.sample_id" "_pdbx_investigation_sample.sample_id" pdbx_investigation_sample pdbx_ligscreen_investigation_screening_exp 5 "_pdbx_ligscreen_investigation_screening_exp.lib_component_mix_id" "_pdbx_ligscreen_investigation_lib_component_mix.id" pdbx_ligscreen_investigation_lib_component_mix pdbx_ligscreen_investigation_screening_exp 6 "_pdbx_ligscreen_investigation_screening_exp.archived_data_id" "_pdbx_investigation_archived_data.id" pdbx_investigation_archived_data pdbx_ligscreen_investigation_screening_result 1 "_pdbx_ligscreen_investigation_screening_result.screening_exp_id" "_pdbx_ligscreen_investigation_screening_exp.screening_exp_id" pdbx_ligscreen_investigation_screening_exp pdbx_ligscreen_investigation_screening_result 2 "_pdbx_ligscreen_investigation_screening_result.lib_component_id" "_pdbx_ligscreen_investigation_lib_component.id" pdbx_ligscreen_investigation_lib_component pdbx_ligscreen_investigation_lib_component_mix 1 "_pdbx_ligscreen_investigation_lib_component_mix.lib_component_id" "_pdbx_ligscreen_investigation_lib_component.id" pdbx_ligscreen_investigation_lib_component pdbx_investigation_poly_descript 1 "_pdbx_investigation_poly_descript.poly_entity_id" "_pdbx_investigation_entity_poly.poly_entity_id" pdbx_investigation_entity_poly pdbx_investigation_nonpoly_descript 1 "_pdbx_investigation_nonpoly_descript.nonpoly_entity_id" "_pdbx_investigation_entity_nonpoly.nonpoly_entity_id" pdbx_investigation_entity_nonpoly pdbx_investigation_descript 1 "_pdbx_investigation_descript.entity_id" "_pdbx_investigation_entity.entity_id" pdbx_investigation_entity pdbx_investigation_entity 1 "_pdbx_investigation_entity.poly_entity_id" "_pdbx_investigation_entity_poly.poly_entity_id" pdbx_investigation_entity_poly pdbx_investigation_sample 1 "_pdbx_investigation_sample.investigation_id" "_pdbx_investigation.id" pdbx_investigation pdbx_investigation_sample 2 "_pdbx_investigation_sample.poly_descript_id" "_pdbx_investigation_poly_descript.id" pdbx_investigation_poly_descript pdbx_investigation_sample 3 "_pdbx_investigation_sample.nonpoly_descript_id" "_pdbx_investigation_nonpoly_descript.id" pdbx_investigation_nonpoly_descript pdbx_investigation_sample 4 "_pdbx_investigation_sample.descript_id" "_pdbx_investigation_descript.id" pdbx_investigation_descript pdbx_ligscreen_investigation_revision_details 1 "_pdbx_ligscreen_investigation_revision_details.revision_ordinal" "_pdbx_ligscreen_investigation_revision.revision_ordinal" pdbx_ligscreen_investigation_revision ## save_pdbx_ligscreen_investigation_author _category.description ; Data items in the PDBX_LIGSCREEN_INVESTIGATION_AUTHOR category record details about the authors associated with an investigation campaign generating data for a small molecule library or series screened against a target. ; _category.id pdbx_ligscreen_investigation_author _category.mandatory_code no # loop_ _category_key.name "_pdbx_ligscreen_investigation_author.campaign_id" "_pdbx_ligscreen_investigation_author.ordinal" # loop_ _category_group.id inclusive_group ligscreen_group # _category_examples.detail ; Sample data. ; _category_examples.case ; loop_ _pdbx_ligscreen_investigation_author.campaign_id" _pdbx_ligscreen_investigation_author.investigation_id" _pdbx_ligscreen_investigation_author.ordinal" _pdbx_ligscreen_investigation_author.name" 1 FH123 1 'Navia, M.A.' 1 FH123 2 'Fitzgerald, P.M.D.' 1 FH123 3 'McKeever, B.M.' 1 FH123 4 'Leu, C.-T.' 1 FH123 5 'Heimbach, J.C.' 1 FH123 6 'Herber, W.K.' 1 FH123 7 'Sigal, I.S.' 1 FH123 8 'Darke, P.L.' 1 FH123 9 'Springer, J.P.' 2 FH123 1 'Navia, M.A.' 2 FH123 2 'Fitzgerald, P.M.D.' 2 FH123 3 'McKeever, B.M.' 2 FH123 4 'Leu, C.-T.' 2 FH123 5 'Heimbach, J.C.' 2 FH123 6 'Herber, W.K.' 2 FH123 7 'Sigal, I.S.' 2 FH123 8 'Diehl, R.E.' 2 FH123 9 'Hill, W.S.' ; # save_ # save__pdbx_ligscreen_investigation_author.campaign_id _item_description.description ; This data item is a pointer to _pdbx_ligscreen_investigation_campaign.campaign_id in the PDBX_LIGSCREEN_INVESTIGATION_CAMPAIGN category. ; # _item.name "_pdbx_ligscreen_investigation_author.campaign_id" _item.category_id pdbx_ligscreen_investigation_author _item.mandatory_code yes # _item_linked.parent_name "_pdbx_ligscreen_investigation_campaign.campaign_id" _item_linked.child_name "_pdbx_ligscreen_investigation_author.campaign_id" # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_author.investigation_id _item_description.description "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category." # _item.name "_pdbx_ligscreen_investigation_author.investigation_id" _item.category_id pdbx_ligscreen_investigation_author _item.mandatory_code yes # _item_linked.parent_name "_pdbx_investigation.id" _item_linked.child_name "_pdbx_ligscreen_investigation_author.investigation_id" # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_author.ordinal _item_description.description ; This data item defines the order of the author's name in the list of authors associated with a campaign. ; # _item.name "_pdbx_ligscreen_investigation_author.ordinal" _item.category_id pdbx_ligscreen_investigation_author _item.mandatory_code yes # _item_type.code int # loop_ _item_examples.case 1 2 3 # save_ # save__pdbx_ligscreen_investigation_author.name _item_description.description ; Name of an author or authors associated with a campaign of the investigation. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; # _item.name "_pdbx_ligscreen_investigation_author.name" _item.category_id pdbx_ligscreen_investigation_author _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Yang, D.-L." "Simonov, Yu.A" # _pdbx_item.name "_pdbx_ligscreen_investigation_author.name" _pdbx_item.category_id pdbx_ligscreen_investigation_author _pdbx_item.mandatory_code yes # _pdbx_item_type.name "_pdbx_ligscreen_investigation_author.name" _pdbx_item_type.code author # _pdbx_item_description.name "_pdbx_ligscreen_investigation_author.name" _pdbx_item_description.description "List people responsible for the contents of this entry. Hyphens, apostrophes and blank spaces are allowed in the last names. Special characters and character modifiers should NOT be used." # _pdbx_item_examples.name "_pdbx_ligscreen_investigation_author.name" _pdbx_item_examples.case "Jones, T.J." _pdbx_item_examples.detail . # save_ # save__pdbx_ligscreen_investigation_author.identifier_ORCID _item_description.description "The Open Researcher and Contributor ID (ORCID)." # _item.name "_pdbx_ligscreen_investigation_author.identifier_ORCID" _item.category_id pdbx_ligscreen_investigation_author _item.mandatory_code no # _item_type.code orcid_id # _item_examples.case 0000-0002-6681-547X # save_ # save_pdbx_investigation _category.description "The PDBX_INVESTIGATION category provides a information of an investigation associated with this file." _category.id pdbx_investigation _category.mandatory_code yes # _category_key.name "_pdbx_investigation.id" # loop_ _category_group.id inclusive_group investigation_group # _category_examples.detail ; Example 1 ; _category_examples.case ; _pdbx_investigation.id FH123 _pdbx_investigation.type "Ligand Screening" _pdbx_investigation.db ligscreen _pdbx_investigation.project_id fh123456 _pdbx_investigation.title "Frag Screen Investigation XYZ" _pdbx_investigation.details "Fragment screening project for Hemoglobin" _pdbx_investigation.external_url https://www.fragscreen-facility.org/123456789 ; # save_ # save__pdbx_investigation.id _item_description.description "Uniquely identifies an investigation." # _item.name "_pdbx_investigation.id" _item.category_id pdbx_investigation _item.mandatory_code yes # _item_type.code code # _item_examples.case 1 # save_ # save__pdbx_investigation.type _item_description.description "Describes the type of investigation." # _item.name "_pdbx_investigation.type" _item.category_id pdbx_investigation _item.mandatory_code yes # _item_type.code line # _item_examples.case "Ligand Screening" # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_investigation.type" "Ligand Screening" . "_pdbx_investigation.type" "Crystallization Screening" . "_pdbx_investigation.type" Time-resolved . "_pdbx_investigation.type" Other . # save_ # save__pdbx_investigation.db _item_description.description "Database for investigation. Defined categories. Other types to be determined at later date." # _item.name "_pdbx_investigation.db" _item.category_id pdbx_investigation _item.mandatory_code yes # _item_type.code text # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_investigation.db" ligscreen "Ligand screening investigation" "_pdbx_investigation.db" other "Customized investigation" # save_ # save__pdbx_investigation.project_id _item_description.description "Another id; however not mandatory and with no child categories. From an external source." # _item.name "_pdbx_investigation.project_id" _item.category_id pdbx_investigation _item.mandatory_code no # _item_type.code text # _item_examples.case fh123456 # save_ # save__pdbx_investigation.title _item_description.description ; A title for the data block. The author should attempt to convey the essence of the investigation archived in the CIF in the title, and to distinguish this investigation result from others. ; # _item.name "_pdbx_investigation.title" _item.category_id pdbx_investigation _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_investigation.details _item_description.description "Additional details relevant to the investigation." # _item.name "_pdbx_investigation.details" _item.category_id pdbx_investigation _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_investigation.external_url _item_description.description "A URL link to investigation-level data at an external resource." # _item.name "_pdbx_investigation.external_url" _item.category_id pdbx_investigation _item.mandatory_code no # _item_type.code line # save_ # save_pdbx_investigation_focus _category.description ; The PDBX_INVESTIGATION_FOCUS category contains top level data for the investigation. This catogory is designed to capture the focus / commonality between the set of experiments. ; _category.id pdbx_investigation_focus _category.mandatory_code no # _category_key.name "_pdbx_investigation_focus.key_component_id" # loop_ _category_group.id inclusive_group investigation_group # _category_examples.detail ; Theoretical example. ; _category_examples.case ; _pdbx_investigation_focus.investigation_id _pdbx_investigation_focus.key_component_name _pdbx_investigation_focus.key_component_id _pdbx_investigation_focus.comp_ref_db_acc _pdbx_investigation_focus.comp_ref_db_name _pdbx_investigation_focus.comp_ref_db_code FH123 Hemoglobin1 1 P68871 UNP HBB_HUMAN FH123 Hemoglobin2 2 P69905 UNP HBA_HUMAN ; # save_ # save__pdbx_investigation_focus.investigation_id _item_description.description "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category." # _item.name "_pdbx_investigation_focus.investigation_id" _item.category_id pdbx_investigation_focus _item.mandatory_code yes # _item_linked.child_name "_pdbx_investigation_focus.investigation_id" _item_linked.parent_name "_pdbx_investigation.id" # _item_type.code code # save_ # save__pdbx_investigation_focus.key_component_id _item_description.description ; The value of _pdbx_investigation_focus.key_component_id must uniquely identify a record in the PDBX_INVESTIGATION_FOCUS list. ; # _item.name "_pdbx_investigation_focus.key_component_id" _item.category_id pdbx_investigation_focus _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_investigation_focus.key_component_name _item_description.description "A textual description of the macromolecular target." # _item.name "_pdbx_investigation_focus.key_component_name" _item.category_id pdbx_investigation_focus _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_investigation_focus.comp_ref_db_acc _item_description.description "The accession code for the related reference information at the relevant external sequence resource." # _item.name "_pdbx_investigation_focus.comp_ref_db_acc" _item.category_id pdbx_investigation_focus _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_investigation_focus.comp_ref_db_name _item_description.description "The external resource where reference sequence information is stored." # _item.name "_pdbx_investigation_focus.comp_ref_db_name" _item.category_id pdbx_investigation_focus _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_investigation_focus.comp_ref_db_name" GB Genbank "_pdbx_investigation_focus.comp_ref_db_name" UNP UniProt # save_ # save__pdbx_investigation_focus.comp_ref_db_code _item_description.description ; More related reference information, for example an additional identifier for db and db_acc. However, this additional identifier may not be unchanged between database releases (aka it is not a stable_identifier and thus it is not enough to be the only identifier). ; # _item.name "_pdbx_investigation_focus.comp_ref_db_code" _item.category_id pdbx_investigation_focus _item.mandatory_code no # _item_type.code code # save_ # save_pdbx_ligscreen_investigation_campaign _category.description ; The PDBX_LIGSCREEN_INVESTIGATION_CAMPAIGN category is another top level category. This category 'campaign' can cluster information in child catergories per year or facility or processing pipeline software used. Key aspect: there can be more than one campaign per investigation. Also, an investigation might take more than one year and pipeline software may change. ; _category.id pdbx_ligscreen_investigation_campaign _category.mandatory_code no # _category_key.name "_pdbx_ligscreen_investigation_campaign.campaign_id" # loop_ _category_group.id inclusive_group ligscreen_group # loop_ _category_examples.detail _category_examples.case ; Theoretical example 1. ; ; _pdbx_ligscreen_investigation_campaign.campaign_id 1 _pdbx_ligscreen_investigation_campaign.investigation_id FH123 _pdbx_ligscreen_investigation_campaign.proc_pipeline CRIMS _pdbx_ligscreen_investigation_campaign.pipeline_version v4 _pdbx_ligscreen_investigation_campaign.year 2022 _pdbx_ligscreen_investigation_campaign.facility ESRF _pdbx_ligscreen_investigation_campaign.internal_id 123456789 ; ; Theoretical example 2. ; ; loop_ _pdbx_ligscreen_investigation_campaign.campaign_id _pdbx_ligscreen_investigation_campaign.investigation_id _pdbx_ligscreen_investigation_campaign.proc_pipeline _pdbx_ligscreen_investigation_campaign.pipeline_version _pdbx_ligscreen_investigation_campaign.year _pdbx_ligscreen_investigation_campaign.facility _pdbx_ligscreen_investigation_campaign.internal_id 1 FH123 CRIMS v3 2020 ESRF ? 2 FH123 CRIMS v4 2022 ESRF ? ; # save_ # save__pdbx_ligscreen_investigation_campaign.campaign_id _item_description.description ; The value of _pdbx_ligscreen_investigation_campaign.campaign_id enables there to be different campaigns associated for one investigation. Details shared between campaigns can be found in PDBX_LIGSCREEN_INVESTIGATION_SCREENING_EXP category. ; # _item.name "_pdbx_ligscreen_investigation_campaign.campaign_id" _item.category_id pdbx_ligscreen_investigation_campaign _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_campaign.investigation_id _item_description.description ; This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category. ; # _item.name "_pdbx_ligscreen_investigation_campaign.investigation_id" _item.category_id pdbx_ligscreen_investigation_campaign _item.mandatory_code yes # _item_linked.parent_name "_pdbx_investigation.id" _item_linked.child_name "_pdbx_ligscreen_investigation_campaign.investigation_id" # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_campaign.proc_pipeline _item_description.description "The computational pipeline used for data analysis." # _item.name "_pdbx_ligscreen_investigation_campaign.proc_pipeline" _item.category_id pdbx_ligscreen_investigation_campaign _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_ligscreen_investigation_campaign.proc_pipeline" CRIMS "Crystallographic Information Management System" "_pdbx_ligscreen_investigation_campaign.proc_pipeline" XCE "XChem Explorer" "_pdbx_ligscreen_investigation_campaign.proc_pipeline" XCE-XCA "XChem Explorer and XChem Align" "_pdbx_ligscreen_investigation_campaign.proc_pipeline" FMA FragMaxApp "_pdbx_ligscreen_investigation_campaign.proc_pipeline" OTHER Other # save_ # save__pdbx_ligscreen_investigation_campaign.pipeline_version _item_description.description "The verison of the computational pipeline version used for data analysis." # _item.name "_pdbx_ligscreen_investigation_campaign.pipeline_version" _item.category_id pdbx_ligscreen_investigation_campaign _item.mandatory_code no # _item_type.code text # _item_examples.case v4 # save_ # save__pdbx_ligscreen_investigation_campaign.year _item_description.description "The year that the ligand or fragment screening campaign started." # _item.name "_pdbx_ligscreen_investigation_campaign.year" _item.category_id pdbx_ligscreen_investigation_campaign _item.mandatory_code no # _item_type.code int # _item_examples.case 2022 # save_ # save__pdbx_ligscreen_investigation_campaign.facility _item_description.description "The facility where the ligand or fragment screening was carried out." # _item.name "_pdbx_ligscreen_investigation_campaign.facility" _item.category_id pdbx_ligscreen_investigation_campaign _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_ligscreen_investigation_campaign.facility" AichiSR "Aichi Synchrotron Radiation Center, Seto (Japan)" "_pdbx_ligscreen_investigation_campaign.facility" ALBA "ALBA Synchrotron, Barcelona (Spain)" "_pdbx_ligscreen_investigation_campaign.facility" ALS "Advanced Light Source, Berkeley (USA)" "_pdbx_ligscreen_investigation_campaign.facility" APS "Advanced Photon Source, Argonne (USA)" "_pdbx_ligscreen_investigation_campaign.facility" "Australian Synchrotron" "Australian Synchrotron, Melbourne (Australia)" "_pdbx_ligscreen_investigation_campaign.facility" BESSY "Berlin Electron Storage ring company for SYnchrotron radiation, Berlin (Germany)" "_pdbx_ligscreen_investigation_campaign.facility" BSRF "Beijing Synchrotron Radiation Facility, Beijing (China)" "_pdbx_ligscreen_investigation_campaign.facility" CAMD "Center for Advanced Microstructures and Devices, Baton Rouge (USA)" "_pdbx_ligscreen_investigation_campaign.facility" CHESS "Cornell High Energy Synchrotron Source, Ithaca (USA)" "_pdbx_ligscreen_investigation_campaign.facility" CLSI "Canadian Light Source (Canada)" "_pdbx_ligscreen_investigation_campaign.facility" Diamond "Diamond Light source, South Oxfordshire (UK)" "_pdbx_ligscreen_investigation_campaign.facility" ELETTRA "Elettra Sincrotrone, Trieste (Italy)" "_pdbx_ligscreen_investigation_campaign.facility" "EMBL/DESY, HAMBURG" "DESY NanoLab / EMBL, Hamburg (Germany)" "_pdbx_ligscreen_investigation_campaign.facility" ESRF "ESRF and EMBL, Grenoble (France)" "_pdbx_ligscreen_investigation_campaign.facility" "European XFEL" "European X-Ray Free-Electron Laser Facility, Schenefeld (Germany)" "_pdbx_ligscreen_investigation_campaign.facility" "FRM II" "The Research Neutron Source Heinz Maier-Leibnitz, Garching (Germany)" "_pdbx_ligscreen_investigation_campaign.facility" "KURCHATOV SNC" "Kurchatov Center for Synchrotron Radiation and Nanotechnology, Moscow (Russia)" "_pdbx_ligscreen_investigation_campaign.facility" "JPARC MLF" "Japan Proton Accelerator Research Complex, Tokai (Japan)" "_pdbx_ligscreen_investigation_campaign.facility" JRR-3M "JRR-3M Neutron Source, Japan Research Reactor No.3 Modified, Tokai (Japan)" "_pdbx_ligscreen_investigation_campaign.facility" KCSRNT "Kurchatov Center for Synchrotron Radiation and Nanotechnology, Moscow (Russia)" "_pdbx_ligscreen_investigation_campaign.facility" ILL "Institut Laue-Langevin neutron scattering facilities, Grenoble (France)" "_pdbx_ligscreen_investigation_campaign.facility" ISIS "ISIS Neutron and Muon Source, Rutherford Appleton Laboratory of the Science and Technology Facilities Council, South Oxfordshire (UK)" "_pdbx_ligscreen_investigation_campaign.facility" LANSCE "Los Alamos Neutron Science Center, Los Alamos (USA)" "_pdbx_ligscreen_investigation_campaign.facility" LNLS "Laboratorio Nacional de Luz Sincrotron, Campinas (Brazil)" "_pdbx_ligscreen_investigation_campaign.facility" "LNLS SIRIUS" "Laboratorio Nacional de Luz Sincrotron - SIRIUS, Campinas (Brazil)" "_pdbx_ligscreen_investigation_campaign.facility" LURE "LURE synchrotron radiation Laboratory, Orsay (France)" "_pdbx_ligscreen_investigation_campaign.facility" "MAX II" "MAX II, Lund (Sweden)" "_pdbx_ligscreen_investigation_campaign.facility" "MAX IV" "MAX IV, Lund (Sweden)" "_pdbx_ligscreen_investigation_campaign.facility" "MPG/DESY, HAMBURG" "MPG/DESY at DORIS III, Hamburg (Germany)" "_pdbx_ligscreen_investigation_campaign.facility" NFPSS "National Facility for Protein Science, Shanghai (China)" "_pdbx_ligscreen_investigation_campaign.facility" NSLS "National Synchrotron Light Source, Upton (USA)" "_pdbx_ligscreen_investigation_campaign.facility" NSLS-II "National Synchrotron Light Source II, Upton (USA)" "_pdbx_ligscreen_investigation_campaign.facility" NSRL "National Synchrotron Radiation Laboratory, Hefei (China)" "_pdbx_ligscreen_investigation_campaign.facility" NSRRC "National Synchroton Radiation Research Center, Taipei (Taiwan)" "_pdbx_ligscreen_investigation_campaign.facility" "ORNL High Flux Isotope Reactor" "Oak Ridge National Laboratory - High Flux Isotope Reactor (USA)" "_pdbx_ligscreen_investigation_campaign.facility" "ORNL Spallation Neutron Source" "Oak Ridge National Laboratory - Spallation Neutron Source (USA)" "_pdbx_ligscreen_investigation_campaign.facility" PAL/PLS "Pohang Accelerator Laboratory - Synchrotron, Pohang (Korea)" "_pdbx_ligscreen_investigation_campaign.facility" PAL-XFEL "Pohang Accelerator Laboratory - X-ray free-electron laser, Pohang (Korea)" "_pdbx_ligscreen_investigation_campaign.facility" "PETRA II, DESY" "Positron–Electron Tandem Ring Accelerator (PETRA) II and DESY NanoLab, Hamburg-Bahrenfeld (Germany)" "_pdbx_ligscreen_investigation_campaign.facility" "PETRA III, EMBL c/o DESY" "Positron–Electron Tandem Ring Accelerator (PETRA) III, EMBL and DESY NanoLab, Hamburg-Bahrenfeld (Germany)" "_pdbx_ligscreen_investigation_campaign.facility" "PETRA III, DESY" "Positron–Electron Tandem Ring Accelerator (PETRA) III and DESY NanoLab, Hamburg-Bahrenfeld (Germany)" "_pdbx_ligscreen_investigation_campaign.facility" "Photon Factory" "Photon Factory, Tsukuba (Japan)" "_pdbx_ligscreen_investigation_campaign.facility" "RRCAT INDUS-2" "Raja Ramanna Centre for Advanced Technology, Indus-2, Indore City (India)" "_pdbx_ligscreen_investigation_campaign.facility" SACLA "SACLA, Japan's First X-ray Free Electron Laser (XFEL) facility, Aioi (Japan)" "_pdbx_ligscreen_investigation_campaign.facility" SAGA-LS "Saga Light Source, Tosu, Saga (Japan)" "_pdbx_ligscreen_investigation_campaign.facility" "SLAC LCLS" "Stanford Linear Accelerator Center - Linac Coherent Light Source, Menlo Park (USA)" "_pdbx_ligscreen_investigation_campaign.facility" SLRI "Synchrotron Light Research Institute, Nakhon Ratchasima (Thailand)" "_pdbx_ligscreen_investigation_campaign.facility" SLS "Swiss Light Source, Villigen (Switzerland)" "_pdbx_ligscreen_investigation_campaign.facility" SOLEIL "SOLEIL, The French National Synchrotron Facility, Saint-Aubin (France)" "_pdbx_ligscreen_investigation_campaign.facility" SPring-8 "Super Photon ring 8 GeV, Aioi (Japan)" "_pdbx_ligscreen_investigation_campaign.facility" SRS "Synchrotron Radiation Source, Daresbury (UK)" "_pdbx_ligscreen_investigation_campaign.facility" SSRF "Shanghai Synchrotron Radiation Facility, Shanghai (China)" "_pdbx_ligscreen_investigation_campaign.facility" SSRL "Stanford Synchrotron Radiation Lightsource, Menlo Park (USA)" "_pdbx_ligscreen_investigation_campaign.facility" "SwissFEL ARAMIS" "SwissFEL, X-ray free-electron laser, Canton of Aargau (Switzerland)" # save_ # save__pdbx_ligscreen_investigation_campaign.internal_id _item_description.description "The internal investigation ID used at the fragment screening facility." # _item.name "_pdbx_ligscreen_investigation_campaign.internal_id" _item.category_id pdbx_ligscreen_investigation_campaign _item.mandatory_code no # _item_type.code code # save_ # save_pdbx_ligscreen_investigation_series _category.description ; The PDBX_LIGSCREEN_INVESTIGATION_SERIES category contains data pertinent to common sets (series) of experiments within an investigation. If a named fragments screen was used, it is captured here. Multiple experimental series could exist for a fragment screening investigation campaign. ; _category.id pdbx_ligscreen_investigation_series _category.mandatory_code no # _category_key.name "_pdbx_ligscreen_investigation_series.series_id" # loop_ _category_group.id inclusive_group ligscreen_group # loop_ _category_examples.detail _category_examples.case ; Theoretical example 1. ; ; _pdbx_ligscreen_investigation_series.series_id 1 _pdbx_ligscreen_investigation_series.campaign_id 1 _pdbx_ligscreen_investigation_series.investigation_id FH123 _pdbx_ligscreen_investigation_series.type_of_library FRAGLIB _pdbx_ligscreen_investigation_series.library EUOPEN-EFSL _pdbx_ligscreen_investigation_series.library_batch ? _pdbx_ligscreen_investigation_series.lib_identification_method manual_curation _pdbx_ligscreen_investigation_series.lib_details ? ; ; Theoretical example 2. ; ; loop_ _pdbx_ligscreen_investigation_series.series_id _pdbx_ligscreen_investigation_series.campaign_id _pdbx_ligscreen_investigation_series.investigation_id _pdbx_ligscreen_investigation_series.type_of_library _pdbx_ligscreen_investigation_series.library _pdbx_ligscreen_investigation_series.library_batch _pdbx_ligscreen_investigation_series.lib_identification_method _pdbx_ligscreen_investigation_series.lib_details 1 1 FH123 FRAGLIB SpotXplorer ? facility_curation 'Chemical library was purchased and received in 2015.' 2 1 FH123 FRAGLIB Fraglites ? facility_curation 'Chemical library was purchased and received in 2022.' 3 1 FH123 FRAGLIB Other-Fraglib v1.1 author 'Fragment library designed by analysis of previous hits' 4 2 FH123 FRAGLIB FragMAXlib ? facility_curation ? 5 2 FH123 SAR Other ? unknown ? ; # save_ # save__pdbx_ligscreen_investigation_series.series_id _item_description.description "The value of _investigation_series.id must uniquely identify a record in the pdbx_ligscreen_investigation_series list." # _item.name "_pdbx_ligscreen_investigation_series.series_id" _item.category_id pdbx_ligscreen_investigation_series _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_series.campaign_id _item_description.description "This data item is a pointer to pdbx_ligscreen_investigation_campaign.campaign_id in the PDBX_LIGSCREEN_INVESTIGATION_CAMPAIGN category." # _item.name "_pdbx_ligscreen_investigation_series.campaign_id" _item.category_id pdbx_ligscreen_investigation_series _item.mandatory_code yes # _item_linked.parent_name "_pdbx_ligscreen_investigation_campaign.campaign_id" _item_linked.child_name "_pdbx_ligscreen_investigation_series.campaign_id" # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_series.investigation_id _item_description.description "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category." # _item.name "_pdbx_ligscreen_investigation_series.investigation_id" _item.category_id pdbx_ligscreen_investigation_series _item.mandatory_code yes # _item_linked.parent_name "_pdbx_investigation.id" _item_linked.child_name "_pdbx_ligscreen_investigation_series.investigation_id" # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_series.type_of_library _item_description.description "The type of the library, screen or series of chemicals used." # _item.name "_pdbx_ligscreen_investigation_series.type_of_library" _item.category_id pdbx_ligscreen_investigation_series _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.pdbx_value_display _item_enumeration.detail "_pdbx_ligscreen_investigation_series.type_of_library" COMBLIB "Combinatorial library" "Combinatorial library - systematic sets of building blocks" "_pdbx_ligscreen_investigation_series.type_of_library" DOS "Diversity-Oriented library" "Diversity-Oriented library - covers broad chemical space" "_pdbx_ligscreen_investigation_series.type_of_library" FRAGLIB "Fragment screening library" "Fragment screening library - low molecular weight compounds (fragments)" "_pdbx_ligscreen_investigation_series.type_of_library" FOCUSEDLIB "Focused library" "Focused library - specific therapeutic target or area" "_pdbx_ligscreen_investigation_series.type_of_library" HTS "High-throughput screening library" "High-throughput screening library" "_pdbx_ligscreen_investigation_series.type_of_library" NATPROD "Natural product library" "Natural product library - compounds observed in natural sources" "_pdbx_ligscreen_investigation_series.type_of_library" SAR "Structure-activity-relationship series" "Structure-activity-relationship series" "_pdbx_ligscreen_investigation_series.type_of_library" OTHER "Customized / in-house library or chemical series" "Customized / in-house library or chemical series" # save_ # save__pdbx_ligscreen_investigation_series.library _item_description.description "The name of the library used." # _item.name "_pdbx_ligscreen_investigation_series.library" _item.category_id pdbx_ligscreen_investigation_series _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.pdbx_value_display _item_enumeration.detail "_pdbx_ligscreen_investigation_series.library" Astex_MiniFrags "Fragment Library: MiniFrags developed at Astex Pharmaceuticals" "Reference: https://doi.org/10.1016/j.drudis.2019.03.009" "_pdbx_ligscreen_investigation_series.library" Cambridge3D "Fragment library: Diversity-oriented synthesis (DOS)-derived fragments developed at University of Cambridge" "Reference: https://doi.org/10.1039/d0sc01232g" "_pdbx_ligscreen_investigation_series.library" DLS-DSiPoised "Fragment Library: DSi-P (Diamond-SGC-iNEXT Poised) fragments developed at Diamond Light Source (DLS)" "Reference: https://doi.org/10.1039/C5SC03115J" "_pdbx_ligscreen_investigation_series.library" EmamineEF "Fragment Library: Emamine Essential fragments developed with researchers at University of Cambridge" "Reference: https://enamine.net/compound-libraries/fragment-libraries/essential-library" "_pdbx_ligscreen_investigation_series.library" EUOPEN-EFSL "Fragment Library: EU-OPENSCREEN, Fragment Library (EFSL)" "Reference: https://doi.org/10.1039/D3MD00724C" "_pdbx_ligscreen_investigation_series.library" EUOPEN-MiniFrags "Fragment Library: EU-OPENSCREEN, MiniFrags Fragment Library" "Reference: https://doi.org/10.1039/D3MD00724C" "_pdbx_ligscreen_investigation_series.library" Fraglites "Fragment Library: Fraglites Fragment Library" "Reference: https://doi.org/10.1021/acs.jmedchem.9b00304" "_pdbx_ligscreen_investigation_series.library" FragMAXlib "Fragment Library: FragMAX Fragment Library" "Reference: https://fragmax.github.io/loginsetup.html#library-view" "_pdbx_ligscreen_investigation_series.library" F2X-Entry "Fragment Library: F2X-Entry" "Reference: https://doi.org/10.1016/j.str.2020.04.019" "_pdbx_ligscreen_investigation_series.library" F2X-Universal "Fragment Library: F2X-Universal" "Reference: https://doi.org/10.1016/j.str.2020.04.019" "_pdbx_ligscreen_investigation_series.library" Leeds-3D "Fragment Library: Highly 3D in character fragment libraries developed at University of Leeds" "Reference: https://doi.org/10.1039/C8OB00688A" "_pdbx_ligscreen_investigation_series.library" SpotXplorer "Fragment Library: SpotXplorer Fragment Library" "Reference: https://doi.org/10.1038/s41467-021-23443-y" "_pdbx_ligscreen_investigation_series.library" York-3D "Fragment Library: Highly 3D in character fragment libraries developed at University of York" "Reference: https://doi.org/10.1002/chem.202001123" "_pdbx_ligscreen_investigation_series.library" Other-Fraglib "Fragment Library: Customized / in-house fragment library" . "_pdbx_ligscreen_investigation_series.library" Other "Chemical Library: Customized / in-house series or library" . "_pdbx_ligscreen_investigation_series.library" Unknown "Chemical Library: Chemical library or series is unidentified" . # save_ # save__pdbx_ligscreen_investigation_series.library_batch _item_description.description "Any batch-specific identifier describing the exact version of the library used." # _item.name "_pdbx_ligscreen_investigation_series.library_batch" _item.category_id pdbx_ligscreen_investigation_series _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_series.lib_identification_method _item_description.description "The method used to identify the library used. The provenance for the library name (listed in _pdbx_ligscreen_investigation_series.library item)." # _item.name "_pdbx_ligscreen_investigation_series.lib_identification_method" _item.category_id pdbx_ligscreen_investigation_series _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_ligscreen_investigation_series.lib_identification_method" author "Researcher who provided data confirmed the fragment libary identity." "_pdbx_ligscreen_investigation_series.lib_identification_method" manual_curation "Reviewed by human curator, including examining publication associated with the research." "_pdbx_ligscreen_investigation_series.lib_identification_method" facility_curation "Information provided from the facility where the experiment was performed." "_pdbx_ligscreen_investigation_series.lib_identification_method" automated_curation "Script comparing chemicals from a set of known fragment libraries assigned most likely fragment library utilized." "_pdbx_ligscreen_investigation_series.lib_identification_method" other "Undefined method." "_pdbx_ligscreen_investigation_series.lib_identification_method" unknown "Unknown. Fragment library name may or may not be listed." # save_ # save__pdbx_ligscreen_investigation_series.lib_details _item_description.description "A description of any library or series-specific information." # _item.name "_pdbx_ligscreen_investigation_series.lib_details" _item.category_id pdbx_ligscreen_investigation_series _item.mandatory_code no # _item_type.code text # _item_examples.case "Chemical library was purchased and received in 2015." # save_ # save_pdbx_ligscreen_investigation_screening_exp _category.description ; The PDBX_LIGSCREEN_INVESTIGATION_SCREENING_EXP category contains the data records for each experiment in a ligand screening series. This includes the experimental method used, a list of any fragment(s) or library chemicals present, the other contents in the sample, and whether any data generated from the experiment was deposited in an archive. An "instance" item also allows for the description of experiments with multiple fragment hits results. A URL link to experiment-level data files at an external resource may also be given. ; _category.id pdbx_ligscreen_investigation_screening_exp _category.mandatory_code no # loop_ _category_key.name "_pdbx_ligscreen_investigation_screening_exp.screening_exp_id" "_pdbx_ligscreen_investigation_screening_exp.instance_id" # loop_ _category_group.id inclusive_group ligscreen_group # _category_examples.detail ; Theoretical example. ; _category_examples.case ; loop_ _pdbx_ligscreen_investigation_screening_exp.screening_exp_id _pdbx_ligscreen_investigation_screening_exp.series_id _pdbx_ligscreen_investigation_screening_exp.campaign_id _pdbx_ligscreen_investigation_screening_exp.investigation_id _pdbx_ligscreen_investigation_screening_exp.sample_id _pdbx_ligscreen_investigation_screening_exp.lib_component_mix_id _pdbx_ligscreen_investigation_screening_exp.exp_acc _pdbx_ligscreen_investigation_screening_exp.exp_method _pdbx_ligscreen_investigation_screening_exp.exp_details _pdbx_ligscreen_investigation_screening_exp.exp_external_url _pdbx_ligscreen_investigation_screening_exp.data_deposited _pdbx_ligscreen_investigation_screening_exp.instance_id _pdbx_ligscreen_investigation_screening_exp.archived_data_id exp1 1 1 FH123 1 1 FH123/exp1 'X-RAY DIFFRACTION' ? http://www.fraghub.org/fh123456/1 N 1 ? exp2 1 1 FH123 1 2 FH123/exp2 'X-RAY DIFFRACTION' ? http://www.fraghub.org/fh123456/2 Y 1 1 exp3 1 1 FH123 1 3 FH123/exp3 'ELECTRON MICROSCOPY' ? http://www.fraghub.org/fh123456/3 Y 1 2 exp3 1 1 FH123 1 3 FH123/exp3 'ELECTRON MICROSCOPY' ? http://www.fraghub.org/fh123456/3 Y 2 3 exp4 1 1 FH123 1 4 FH123/exp4 'X-RAY DIFFRACTION' ? http://www.fraghub.org/fh123456/4 N 1 ? exp5 1 1 FH123 2 5 FH123/exp5 'X-RAY DIFFRACTION' ? http://www.fraghub.org/fh123456/5 N 1 ? exp6 1 1 FH123 2 6 FH123/exp6 'X-RAY DIFFRACTION' ? http://www.fraghub.org/fh123456/6 N 1 ? exp7 1 1 FH123 2 7 FH123/exp7 'X-RAY DIFFRACTION' ? http://www.fraghub.org/fh123456/7 N 1 ? exp8 1 1 FH123 2 8 FH123/exp8 'X-RAY DIFFRACTION' ? http://www.fraghub.org/fh123456/8 N 1 ? ; # save_ # save__pdbx_ligscreen_investigation_screening_exp.screening_exp_id _item_description.description "The value of _pdbx_ligscreen_investigation_screening_exp.id must uniquely identify a record in the pdbx_ligscreen_investigation_screening_exp list." # _item.name "_pdbx_ligscreen_investigation_screening_exp.screening_exp_id" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_screening_exp.instance_id _item_description.description ; This value of _pdbx_ligscreen_investigation_screening_exp.instance_id identifiers a specific data record, for a given experiment, in the pdbx_ligscreen_investigation_screening_exp category. For example if a liagnd or fragment is characterized by "Electron diffraction microscopy" an experiment will have two data records to link to both PDB and EMDB. Another example, to have both a hit ("On-site binding") and partial-hit ("Off-site binding"), an experiment will have two data records. ; # _item.name "_pdbx_ligscreen_investigation_screening_exp.instance_id" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_ligscreen_investigation_screening_exp.series_id _item_description.description "This data item is a pointer to _pdbx_ligscreen_investigation_series.series_id in the PDBX_LIGSCREEN_INVESTIGATION_SERIES category." # _item.name "_pdbx_ligscreen_investigation_screening_exp.series_id" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code yes # _item_linked.parent_name "_pdbx_ligscreen_investigation_series.series_id" _item_linked.child_name "_pdbx_ligscreen_investigation_screening_exp.series_id" # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_screening_exp.campaign_id _item_description.description "This data item is a pointer to _pdbx_ligscreen_investigation_campaign.campaign_id in the PDBX_LIGSCREEN_INVESTIGATION_CAMPAIGN category." # _item.name "_pdbx_ligscreen_investigation_screening_exp.campaign_id" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code yes # _item_linked.parent_name "_pdbx_ligscreen_investigation_campaign.campaign_id" _item_linked.child_name "_pdbx_ligscreen_investigation_screening_exp.campaign_id" # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_screening_exp.investigation_id _item_description.description "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category." # _item.name "_pdbx_ligscreen_investigation_screening_exp.investigation_id" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code yes # _item_linked.parent_name "_pdbx_investigation.id" _item_linked.child_name "_pdbx_ligscreen_investigation_screening_exp.investigation_id" # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_screening_exp.sample_id _item_description.description ; This data item is a pointer to _pdbx_investigation_sample.sample_id in the PDBX_INVESTIGATION_SAMPLE category. This identifer indicates the non-fragment screening components in the sample composition. ; # _item.name "_pdbx_ligscreen_investigation_screening_exp.sample_id" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code yes # _item_linked.parent_name "_pdbx_investigation_sample.sample_id" _item_linked.child_name "_pdbx_ligscreen_investigation_screening_exp.sample_id" # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_screening_exp.lib_component_mix_id _item_description.description ; This data item is a pointer to _pdbx_ligscreen_investigation_lib_component_mix.id in the PDBX_LIGSCREEN_INVETSIGATION_LIB_COMPONENT_MIX category. This identifer will form a reference to an aggregated list (n=>1) of components derived from the Chemical Library or Series. ; # _item.name "_pdbx_ligscreen_investigation_screening_exp.lib_component_mix_id" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code yes # _item_linked.parent_name "_pdbx_ligscreen_investigation_lib_component_mix.id" _item_linked.child_name "_pdbx_ligscreen_investigation_screening_exp.lib_component_mix_id" # _item_type.code int # save_ # save__pdbx_ligscreen_investigation_screening_exp.exp_acc _item_description.description "An experiment-specific accession code." # _item.name "_pdbx_ligscreen_investigation_screening_exp.exp_acc" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_screening_exp.exp_method _item_description.description "The experimental method used for characterisation of the experimental record." # _item.name "_pdbx_ligscreen_investigation_screening_exp.exp_method" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_ligscreen_investigation_screening_exp.exp_method" DLS "Dynamic Light Scattering" "_pdbx_ligscreen_investigation_screening_exp.exp_method" "ELECTRON MICROSCOPY" "Electron Microscopy" "_pdbx_ligscreen_investigation_screening_exp.exp_method" "EM CRYST" "Electron Crystallography" "_pdbx_ligscreen_investigation_screening_exp.exp_method" EPR "Electron Paramagnetic Resonance" "_pdbx_ligscreen_investigation_screening_exp.exp_method" "Fiber diffraction" "Fiber Diffraction" "_pdbx_ligscreen_investigation_screening_exp.exp_method" FRET "Fluorescence Transfer" "_pdbx_ligscreen_investigation_screening_exp.exp_method" IR "Infrared Spectroscopy" "_pdbx_ligscreen_investigation_screening_exp.exp_method" ITC "Isothermal Titration Calorimetry" "_pdbx_ligscreen_investigation_screening_exp.exp_method" "NEUTRON DIFFRACTION" "Neutron Diffraction" "_pdbx_ligscreen_investigation_screening_exp.exp_method" "PREDICTION - Homology model" "Homology or comparative model based on existing templates" "_pdbx_ligscreen_investigation_screening_exp.exp_method" "PREDICTION - Ab initio model" "Ab initio or template-free models" "_pdbx_ligscreen_investigation_screening_exp.exp_method" "POWDER DIFFRACTION" "Powder Diffraction" "_pdbx_ligscreen_investigation_screening_exp.exp_method" "SOLUTION NMR" "Solution NMR" "_pdbx_ligscreen_investigation_screening_exp.exp_method" "SOLID-STATE NMR" "Solid-state NMR" "_pdbx_ligscreen_investigation_screening_exp.exp_method" "SOLUTION SCATTERING" "Solution Scattering" "_pdbx_ligscreen_investigation_screening_exp.exp_method" SPR "Surface Plasmon Resonance" "_pdbx_ligscreen_investigation_screening_exp.exp_method" "X-RAY DIFFRACTION" "X-ray Diffraction" # save_ # save__pdbx_ligscreen_investigation_screening_exp.exp_details _item_description.description "A description of any experiment specific aspects." # _item.name "_pdbx_ligscreen_investigation_screening_exp.exp_details" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_ligscreen_investigation_screening_exp.exp_external_url _item_description.description "A URL link to investigation-level data at an external resource." # _item.name "_pdbx_ligscreen_investigation_screening_exp.exp_external_url" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_ligscreen_investigation_screening_exp.data_deposited _item_description.description "Indicate whether data was deposited for this experiment or not." # _item.name "_pdbx_ligscreen_investigation_screening_exp.data_deposited" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_ligscreen_investigation_screening_exp.data_deposited" N "No. Data is NOT deposited." "_pdbx_ligscreen_investigation_screening_exp.data_deposited" Y "Yes. Data is deposited." # save_ # save__pdbx_ligscreen_investigation_screening_exp.archived_data_id _item_description.description "This data item is a pointer to _pdbx_investigation_archived.data_id in the PDBX_INVESTIGATION_ARCHIVED_DATA category." # _item.name "_pdbx_ligscreen_investigation_screening_exp.archived_data_id" _item.category_id pdbx_ligscreen_investigation_screening_exp _item.mandatory_code no # _item_linked.parent_name "_pdbx_investigation_archived_data.id" _item_linked.child_name "_pdbx_ligscreen_investigation_screening_exp.archived_data_id" # _item_type.code int # save_ # save_pdbx_ligscreen_investigation_screening_result _category.description ; The PDBX_LIGSCREEN_INVESTIGATION_SCREENING_RESULT category relates experiment records to the any chemical library compound-binding or fragment-binding specific information. This includes the list of any chemical library ligand(s) or fragment(s) present, the assessment of the result, how that assessment was made, and any depositor provided details. An 'result' item also allows for the description of experiments with multiple ligand or fragment results. ; _category.id pdbx_ligscreen_investigation_screening_result _category.mandatory_code no # loop_ _category_key.name "_pdbx_ligscreen_investigation_screening_result.screening_exp_id" "_pdbx_ligscreen_investigation_screening_result.result_id" # loop_ _category_group.id inclusive_group ligscreen_group # _category_examples.detail ; Theoretical example. ; _category_examples.case ; loop_ _pdbx_ligscreen_investigation_screening_result.screening_exp_id _pdbx_ligscreen_investigation_screening_result.result_id _pdbx_ligscreen_investigation_screening_result.outcome _pdbx_ligscreen_investigation_screening_result.lib_component_id _pdbx_ligscreen_investigation_screening_result.outcome_assessment _pdbx_ligscreen_investigation_screening_result.outcome_description _pdbx_ligscreen_investigation_screening_result.outcome_details _pdbx_ligscreen_investigation_screening_result.reflns_res_high exp1 1 miss ? automatic Unknown ? ? exp2 1 partial-hit 2 automatic "Off-site binding" ? 2.18 exp3 1 hit 3 manual "On-site binding" ? 2.22 exp3 2 partial-hit 3 manual "Off-site binding" ? 2.22 exp4 1 partial-hit 4 refined "On-site binding" ? 1.90 exp5 1 hit 5 refined "Highest affinity hit" ? 2.45 exp6 1 miss ? manual "No diffraction" ? ? exp7 1 miss ? manual "No diffraction" ? ? exp8 1 miss ? manual "Fragment unobserved" ? 1.80 ; # save_ # save__pdbx_ligscreen_investigation_screening_result.screening_exp_id _item_description.description ; This data item is a pointer to _pdbx_ligscreen_investigation_screening_exp.screening_exp_id in the PDBX_LIGSCREEN_INVESTIGATION_SCREENING_EXP category. Each result listed in this category is thus linked to the experiment that generated the result. This id combined witn "result_id" gives each reported result a unique identifier. ; # _item.name "_pdbx_ligscreen_investigation_screening_result.screening_exp_id" _item.category_id pdbx_ligscreen_investigation_screening_result _item.mandatory_code yes # _item_linked.parent_name "_pdbx_ligscreen_investigation_screening_exp.screening_exp_id" _item_linked.child_name "_pdbx_ligscreen_investigation_screening_result.screening_exp_id" # _item_type.code code # save_ # save__pdbx_ligscreen_investigation_screening_result.result_id _item_description.description ; This value of _pdbx_ligscreen_investigation_screening_exp.result_id identifiers a specific data result record, for a given experiment, in the PDBX_LIGSCREEN_INVESTIGATION_SCREENING_EXP category. For example if a fragment is observed in the same experiment / structure to have binding in different places ('On-site binding') and partial-hit ('Off-site binding') there would be a result_id = 1 and result_id = 2. ; # _item.name "_pdbx_ligscreen_investigation_screening_result.result_id" _item.category_id pdbx_ligscreen_investigation_screening_result _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_ligscreen_investigation_screening_result.lib_component_id _item_description.description ; This data item is a pointer to _pdbx_ligscreen_investigation_lib_component.id in the PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT category. This therefore identifies a specific ligand or fragment component within the Chemical Library / Libraries / Series screened. ; # _item.name "_pdbx_ligscreen_investigation_screening_result.lib_component_id" _item.category_id pdbx_ligscreen_investigation_screening_result _item.mandatory_code no # _item_linked.parent_name "_pdbx_ligscreen_investigation_lib_component.id" _item_linked.child_name "_pdbx_ligscreen_investigation_screening_result.lib_component_id" # _item_type.code int # save_ # save__pdbx_ligscreen_investigation_screening_result.outcome _item_description.description "The approximate assessment of the Chemical Library or Series ligand-binding event. This is to be provided at deposition." # _item.name "_pdbx_ligscreen_investigation_screening_result.outcome" _item.category_id pdbx_ligscreen_investigation_screening_result _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_ligscreen_investigation_screening_result.outcome" hit . "_pdbx_ligscreen_investigation_screening_result.outcome" miss . "_pdbx_ligscreen_investigation_screening_result.outcome" partial-hit . "_pdbx_ligscreen_investigation_screening_result.outcome" in-progress . # save_ # save__pdbx_ligscreen_investigation_screening_result.outcome_assessment _item_description.description "The method used for hit assessment of the chemical library or series ligand-binding event." # _item.name "_pdbx_ligscreen_investigation_screening_result.outcome_assessment" _item.category_id pdbx_ligscreen_investigation_screening_result _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_ligscreen_investigation_screening_result.outcome_assessment" automatic "Binding assessed as part of the screening-facility's automated pipeline" "_pdbx_ligscreen_investigation_screening_result.outcome_assessment" refined "Binding assessed after atomistic refinement" "_pdbx_ligscreen_investigation_screening_result.outcome_assessment" manual "Binding assessed by direct human evaluation" "_pdbx_ligscreen_investigation_screening_result.outcome_assessment" in-progress "Binding is still undergoing assessment" # save_ # save__pdbx_ligscreen_investigation_screening_result.outcome_description _item_description.description "Simplified description of any specific chemical library or series ligand-binding aspects." # _item.name "_pdbx_ligscreen_investigation_screening_result.outcome_description" _item.category_id pdbx_ligscreen_investigation_screening_result _item.mandatory_code no # _item_type.code text # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_ligscreen_investigation_screening_result.outcome_description" Unknown "detail decription to be added" "_pdbx_ligscreen_investigation_screening_result.outcome_description" "Off-site binding" "detail decription to be added" "_pdbx_ligscreen_investigation_screening_result.outcome_description" "On-site binding" "detail decription to be added" "_pdbx_ligscreen_investigation_screening_result.outcome_description" "Fragment unobserved" "detail decription to be added" "_pdbx_ligscreen_investigation_screening_result.outcome_description" "Library chemical unobserved" "detail decription to be added" "_pdbx_ligscreen_investigation_screening_result.outcome_description" "Highest affinity hit" "detail decription to be added" "_pdbx_ligscreen_investigation_screening_result.outcome_description" "No diffraction" "detail decription to be added" # save_ # save__pdbx_ligscreen_investigation_screening_result.outcome_details _item_description.description "Further details about the chemical library or series ligand-binding result." # _item.name "_pdbx_ligscreen_investigation_screening_result.outcome_details" _item.category_id pdbx_ligscreen_investigation_screening_result _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_ligscreen_investigation_screening_result.reflns_res_high _item_description.description ; The high resolution limit used for data processing in angstroms. For data archived to wwPDB, the coordinates deposited should have the same number in the _reflns.d_resolution_high item. The criteria used to determine data resolution is captured in other items in REFLNS category. Resolution impacts on the certainity of a ligands position and/or identity. ; # _item.name "_pdbx_ligscreen_investigation_screening_result.reflns_res_high" _item.category_id pdbx_ligscreen_investigation_screening_result _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_ligscreen_investigation_lib_component_mix _category.description ; The PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT_MIX category provides a mechanism to assign distinct combinations from the screened Chemical Library or Series compounds (n=>1) a unique singular identifier. This is particularly useful when each experiment involves the target being exposed to a mixture of compounds, as occurs on occasion with fragment screening libraries. Individual ligands or fragments in this category are referred to via their id as defined in the PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT category. ; _category.id pdbx_ligscreen_investigation_lib_component_mix _category.mandatory_code no # loop_ _category_group.id inclusive_group ligscreen_group # loop_ _category_key.name "_pdbx_ligscreen_investigation_lib_component_mix.id" "_pdbx_ligscreen_investigation_lib_component_mix.lib_component_id" # _category_examples.detail ; Theoretical example. ; _category_examples.case ; loop_ _pdbx_ligscreen_investigation_lib_component_mix.id _pdbx_ligscreen_investigation_lib_component_mix.lib_component_id _pdbx_ligscreen_investigation_lib_component_mix.internal_id 1 1 Plate1_A1 1 2 Plate1_A1 1 3 Plate1_A1 2 4 Plate1_B1 2 5 Plate1_B1 2 6 Plate1_B1 3 7 Plate1_C1 3 8 Plate1_C1 3 9 Plate1_C1 ; # save_ # save__pdbx_ligscreen_investigation_lib_component_mix.id _item_description.description ; The value of _pdbx_ligscreen_investigation_lib_component_mix.id must identify a distinct combination of one or more Chemical Library, Chemical Series or Fragment compound(s) used in one or more experiments. ; # _item.name "_pdbx_ligscreen_investigation_lib_component_mix.id" _item.category_id pdbx_ligscreen_investigation_lib_component_mix _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_ligscreen_investigation_lib_component_mix.lib_component_id _item_description.description ; This data item is a pointer to _pdbx_ligscreen_investigation_lib_component.id in the PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT category. This identifer will therefore provide reference to a singular Chemical Library, Chemical Series or Fragment compound. ; # _item.name "_pdbx_ligscreen_investigation_lib_component_mix.lib_component_id" _item.category_id pdbx_ligscreen_investigation_lib_component_mix _item.mandatory_code yes # _item_linked.parent_name "_pdbx_ligscreen_investigation_lib_component.id" _item_linked.child_name "_pdbx_ligscreen_investigation_lib_component_mix.lib_component_id" # _item_type.code int # save_ # save__pdbx_ligscreen_investigation_lib_component_mix.internal_id _item_description.description ; The internal ID for screening solution for the Chemical library, Chemical Series or Fragment screening facility. For example the ID could refered to the well in the plate, in combination of the screening plate number. This informationis from the author of investigation and provided as-is. ; # _item.name "_pdbx_ligscreen_investigation_lib_component_mix.internal_id" _item.category_id pdbx_ligscreen_investigation_lib_component_mix _item.mandatory_code no # _item_type.code code # save_ # save_pdbx_ligscreen_investigation_lib_component _category.description ; The PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT category records information about the chemical compounds in the Chemical Library (e.g. fragment), or Chemical Series used in the investigation such as name, molecular weight, an InChI and InChIkey descriptor. ; _category.id pdbx_ligscreen_investigation_lib_component _category.mandatory_code no # _category_key.name "_pdbx_ligscreen_investigation_lib_component.id" # loop_ _category_group.id inclusive_group ligscreen_group # _category_examples.detail ; Theoretical example. ; _category_examples.case ; loop_ _pdbx_ligscreen_investigation_lib_component.id _pdbx_ligscreen_investigation_lib_component.parent_id _pdbx_ligscreen_investigation_lib_component.name _pdbx_ligscreen_investigation_lib_component.details _pdbx_ligscreen_investigation_lib_component.chem_comp_id _pdbx_ligscreen_investigation_lib_component.formula _pdbx_ligscreen_investigation_lib_component.formula_weight _pdbx_ligscreen_investigation_lib_component.inchi_descriptor _pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software _pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software_version _pdbx_ligscreen_investigation_lib_component.inchikey _pdbx_ligscreen_investigation_lib_component.inchikey_software _pdbx_ligscreen_investigation_lib_component.inchikey_software_version _pdbx_ligscreen_investigation_lib_component.isomeric_smiles _pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software _pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software_version _pdbx_ligscreen_investigation_lib_component.cas_identifier 1 1 VT00249 "unbound form" ? C9H9NO2 163.2 'InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m0/s1' INCHI 1.03 QDMNNMIOWVJVLY-QMMMGPOBSA-N INCHI 1.03 ? ? ? ? 2 1 VT00245 ? ? C9H8N2O2S 208.2 'InChI=1S/C9H8N2O2S/c1-5-2-3-8(14-5)6-4-7(9(12)13)11-10-6/h2-4H,1H3,(H,10,11)(H,12,13)' INCHI 1.03 JIJVBLCUMDFCFW-UHFFFAOYSA-N INCHI 1.03 ? ? ? ? 3 1 VT00220 ? ? C6H6F3N3O 193.1 'InChI=1S/C6H6F3N3O/c1-12-3(5(10)13)2-4(11-12)6(7,8)9/h2H,1H3,(H2,10,13)' INCHI 1.03 RGXJDXSOGHNPHB-UHFFFAOYSA-N INCHI 1.03 ? ? ? ? 4 1 VT00087 ? ? C8H12N4 164.2 'InChI=1S/C8H12N4/c9-7-5-10-6-8(11-7)12-3-1-2-4-12/h5-6H,1-4H2,(H2,9,11)' INCHI 1.03 DRGYQBNAVLYUSQ-UHFFFAOYSA-N INCHI 1.03 ? ? ? ? 5 1 VT00225 ? ? C5H5F3N2 150.1 'InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)' INCHI 1.03 DLCHCAYDSKIFIN-UHFFFAOYSA-N INCHI 1.03 ? ? ? ? 6 1 VT00162 ? ? C12H9N3 195.2 'InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)' INCHI 1.03 BOUOQESVDURNSB-UHFFFAOYSA-N INCHI 1.03 ? ? ? ? 7 1 VT00257 ? ? C6H10N2O3S 190.2 'InChI=1S/C6H10N2O3S/c1-4-6(5(2)11-8-4)12(9,10)7-3/h7H,1-3H3' INCHI 1.03 PBAHROBCZQANJL-UHFFFAOYSA-N INCHI 1.03 ? ? ? ? 8 1 VT00084 ? ? C12H15NO4S 269.3 'InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1' INCHI 1.03 CGPHGPCHVUSFFA-NSHDSACASA-N INCHI 1.03 ? ? ? ? 9 1 VT00190 ? ? C10H12N2O 176.2 'InChI=1S/C10H12N2O/c1-8-11-9-4-2-3-5-10(9)12(8)6-7-13/h2-5,13H,6-7H2,1H3' INCHI 1.03 CURPBJGJXFWNMF-UHFFFAOYSA-N INCHI 1.03 ? ? ? ? ; # save_ # save__pdbx_ligscreen_investigation_lib_component.id _item_description.description "The value of pdbx_ligscreen_investigation_lib_component.id must uniquely identify a record in the PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT list." # _item.name "_pdbx_ligscreen_investigation_lib_component.id" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_ligscreen_investigation_lib_component.parent_id _item_description.description ; This data item is enables there to be a precursor decsribed as well as the reacted chemical entity once it is covalently bound to the protein. This data item has been designed to capture before and after chemical structures of fragments in fragment-based covalent ligand discovery investigation ; # _item.name "_pdbx_ligscreen_investigation_lib_component.parent_id" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_ligscreen_investigation_lib_component.name _item_description.description "The full name or alphanumeric identifier for the Chemical Library or Series compound." # _item.name "_pdbx_ligscreen_investigation_lib_component.name" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_ligscreen_investigation_lib_component.details _item_description.description "A description of any specific aspects relating to the Chemical Library or Series compound." # _item.name "_pdbx_ligscreen_investigation_lib_component.details" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_ligscreen_investigation_lib_component.chem_comp_id _item_description.description ; The wwPDB Chemical Component Dictionary (CCD) code for the Chemical Library or Series compound. In instances where codes are unknown or yet-to-be processed, '?' can be used as placeholders. ; # _item.name "_pdbx_ligscreen_investigation_lib_component.chem_comp_id" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_ligscreen_investigation_lib_component.formula _item_description.description ; The formula for the Chemical Library or Series component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. ; # _item.name "_pdbx_ligscreen_investigation_lib_component.formula" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code text # _item_examples.case "C29 H40 N2 O7 S" # save_ # save__pdbx_ligscreen_investigation_lib_component.formula_weight _item_description.description "Formula mass in daltons of the Chemical Library or Chemical Series compound." # _item.name "_pdbx_ligscreen_investigation_lib_component.formula_weight" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_type.code float # save_ # save__pdbx_ligscreen_investigation_lib_component.inchi_descriptor _item_description.description "This InChI descriptor value for the Chemical Library or Chemical Series compound." # _item.name "_pdbx_ligscreen_investigation_lib_component.inchi_descriptor" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code yes # _item_type.code inchi # save_ # save__pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software _item_description.description ; This data item contains the name of the program or software library used to compute the InChI descriptor for the Chemical Library or Chemical Series compound. ; # _item.name "_pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case _item_examples.detail OPENEYE "OpenEye software library" CACTVS "CACTVS software library" RDKIT "RDKIT software library" DAYLIGHT "Daylight software library" INCHI "IUPAC's InChI software library" OPENBABEL "OpenBabel software library" OTHER "Other program or library" # save_ # save__pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software_version _item_description.description ; This data item contains the version of the program or software library used to compute the InChI descriptor for the Chemical Library or Chemical Series compound. ; # _item.name "_pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software_version" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_ligscreen_investigation_lib_component.inchikey _item_description.description "This InChIKey descriptor value for the Chemical Library or Chemical Series compound." # _item.name "_pdbx_ligscreen_investigation_lib_component.inchikey" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code yes # _item_type.code inchikey # save_ # save__pdbx_ligscreen_investigation_lib_component.inchikey_software _item_description.description ; This data item contains the name of the program or software library used to compute the InChIKey descriptor for the Chemical Library or Chemical Series compound. ; # _item.name "_pdbx_ligscreen_investigation_lib_component.inchikey_software" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case _item_examples.detail OPENEYE "OpenEye software library" CACTVS "CACTVS software library" RDKIT "RDKIT software library" DAYLIGHT "Daylight software library" INCHI "IUPAC's InChI software library" OPENBABEL "OpenBabel software library" OTHER "Other program or library" # save_ # save__pdbx_ligscreen_investigation_lib_component.inchikey_software_version _item_description.description ; This data item contains the version of the program or software library used to compute the InChI descriptor for the Chemical Library or Chemical Series compound. ; # _item.name "_pdbx_ligscreen_investigation_lib_component.inchikey_software_version" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_ligscreen_investigation_lib_component.isomeric_smiles _item_description.description ; This SMILES descriptor for Chemical Library or Chemical Series compound including information about configuration around double bonds and chirality. An isomeric SMILES is also known as an CANONICALIZED SMILES. ; # _item.name "_pdbx_ligscreen_investigation_lib_component.isomeric_smiles" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software _item_description.description ; This data item contains the name of the program or library used to compute the SMILES descriptor for the Chemical Library or Chemical Series compound. ; # _item.name "_pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case _item_examples.detail OPENEYE "OpenEye software library" CACTVS "CACTVS software library" RDKIT "RDKIT software library" DAYLIGHT "Daylight software library" INCHI "IUPAC's InChI software library" OPENBABEL "OpenBabel software library" OTHER "Other program or software library" # save_ # save__pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software_version _item_description.description ; This data item contains the version of the program or library used to compute the SMILES descriptor for the Chemical Library or Chemical Series compound. ; # _item.name "_pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software_version" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_ligscreen_investigation_lib_component.cas_identifier _item_description.description "This Chemical Abstracts Service (CAS) identifier for the Chemical Library or Chemical Series compound." # _item.name "_pdbx_ligscreen_investigation_lib_component.cas_identifier" _item.category_id pdbx_ligscreen_investigation_lib_component _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_investigation_archived_data _category.description "The PDBX_INVESTIGATION_ARCHIVED_DATA category contains the entries (PDB / EMDB / BMRB / etc) that are contained in the investigation." _category.id pdbx_investigation_archived_data _category.mandatory_code no # _category_key.name "_pdbx_investigation_archived_data.id" # loop_ _category_group.id inclusive_group investigation_group # _category_examples.detail ; Theoretical example. ; _category_examples.case ; _pdbx_investgation_archived_data.investigation_id _pdbx_investgation_archived_data.id _pdbx_investgation_archived_data.archive_db_name _pdbx_investgation_archived_data.archive_db_acc _pdbx_investgation_archived_data.archived_data_details _pdbx_investgation_archived_data.archived_url _pdbx_investgation_archived_data.archived_doi FH123 1 'X-ray Diffraction' PDB 1A3N 'DEOXY HUMAN HEMOGLOBIN' https://www.wwpdb.org/pdb?id=pdb_00001a3n 10.2210/pdb1a3n/pdb FH123 2 'X-ray Diffraction' PDB 4NI0 'Quaternary R3 CO-liganded hemoglobin structure in complex with a thiol containing compound' https://www.wwpdb.org/pdb?id=pdb_00004ni0 10.2210/pdb4ni0/pdb ; # save_ # save__pdbx_investigation_archived_data.id _item_description.description ; The value of _pdbx_investigation_archived_data.archived_data_id must uniquely identify a record in the PDBX_INVESTIGATION_ARCHIVED_DATA list. ; # _item.name "_pdbx_investigation_archived_data.id" _item.category_id pdbx_investigation_archived_data _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_investigation_archived_data.investigation_id _item_description.description "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category." # _item.name "_pdbx_investigation_archived_data.investigation_id" _item.category_id pdbx_investigation_archived_data _item.mandatory_code yes # _item_linked.parent_name "_pdbx_investigation.id" _item_linked.child_name "_pdbx_investigation_archived_data.investigation_id" # _item_type.code code # save_ # save__pdbx_investigation_archived_data.archive_db_name _item_description.description "The primary external resource where relevant experimental or processed data is archived." # _item.name "_pdbx_investigation_archived_data.archive_db_name" _item.category_id pdbx_investigation_archived_data _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_investigation_archived_data.archive_db_name" AlphaFoldDB AlphaFoldDB "_pdbx_investigation_archived_data.archive_db_name" BMRB "Biological Magnetic Resonance Bank" "_pdbx_investigation_archived_data.archive_db_name" EMDB "Electron Microscopy Data Bank" "_pdbx_investigation_archived_data.archive_db_name" EMPIAR "Electron Microscopy Public Image Archive" "_pdbx_investigation_archived_data.archive_db_name" IRRMC "Integrated Resource for Reproducibility in Macromolecular Crystallography" "_pdbx_investigation_archived_data.archive_db_name" MA "Model Archive" "_pdbx_investigation_archived_data.archive_db_name" Other Other "_pdbx_investigation_archived_data.archive_db_name" PCDDB "Protein Circular Dichroism Data Bank" "_pdbx_investigation_archived_data.archive_db_name" PDB "Protein Data Bank" "_pdbx_investigation_archived_data.archive_db_name" PDB-IHM PDB-IHM "_pdbx_investigation_archived_data.archive_db_name" PubChem PubChem "_pdbx_investigation_archived_data.archive_db_name" SASBDB "Small Angle Scattering Biological Data Bank" "_pdbx_investigation_archived_data.archive_db_name" SBGRID "SBGrid Consortium, Harvard Medical School" "_pdbx_investigation_archived_data.archive_db_name" SWISS-MODEL "SWISS-MODEL, SIB" "_pdbx_investigation_archived_data.archive_db_name" Zenodo "Zenodo, CERN" # save_ # save__pdbx_investigation_archived_data.archive_db_acc _item_description.description "The specific cc code for the data, e.g. pdb ID 1ABC." # _item.name "_pdbx_investigation_archived_data.archive_db_acc" _item.category_id pdbx_investigation_archived_data _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_investigation_archived_data.archived_data_details _item_description.description ; A description of any experiment/arcived data specific aspects. This can potential be the data archive entry title. Potentially this entry title can be pulled into the system if the section is blank. ; # _item.name "_pdbx_investigation_archived_data.archived_data_details" _item.category_id pdbx_investigation_archived_data _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_investigation_archived_data.archived_data_url _item_description.description "A URL link to experiment-level data at an external resource." # _item.name "_pdbx_investigation_archived_data.archived_data_url" _item.category_id pdbx_investigation_archived_data _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_investigation_archived_data.archived_data_doi _item_description.description "A doi to experiment-level data at an external resource." # _item.name "_pdbx_investigation_archived_data.archived_data_doi" _item.category_id pdbx_investigation_archived_data _item.mandatory_code no # _item_type.code line # save_ # save_pdbx_investigation_sample _category.description ; The PDBX_INVESTIGATION_SAMPLE category contains the description of sample that was common for a series of experiments. Each record is an aggregation of polymers and non-polymers. ; _category.id pdbx_investigation_sample _category.mandatory_code yes # loop_ _category_key.name "_pdbx_investigation_sample.sample_id" "_pdbx_investigation_sample.investigation_id" # loop_ _category_group.id inclusive_group investigation_sample_group # _category_examples.detail ; Theoretical example 1. ; _category_examples.case ; loop_ _pdbx_investigation_sample.sample_id _pdbx_investigation_sample.investigation_id _pdbx_investigation_sample.poly_descript_id _pdbx_investigation_sample.nonpoly_descript_id _pdbx_investigation_sample.descript_id 1 1 1 1 1 2 1 1 2 1 3 1 2 3 2 4 1 3 4 3 ; # save_ # save__pdbx_investigation_sample.sample_id _item_description.description ; The value of _pdbx_investigation_sample.sample_id must uniquely identify a record in the PDBX_INVESTIGATION_SAMPLE list. ; # _item.name "_pdbx_investigation_sample.sample_id" _item.category_id pdbx_investigation_sample _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_investigation_sample.investigation_id _item_description.description "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category." # _item.name "_pdbx_investigation_sample.investigation_id" _item.category_id pdbx_investigation_sample _item.mandatory_code yes # _item_linked.parent_name "_pdbx_investigation.id" _item_linked.child_name "_pdbx_investigation_sample.investigation_id" # _item_type.code code # save_ # save__pdbx_investigation_sample.poly_descript_id _item_description.description ; This data item is a pointer to _pdbx_investigation_poly_descript.id in the PDBX_INVESTIGATION_POLY_DESCRIPT category. This identifer will form a reference to an aggregated list (n=>1) of macromolecular sample components. ; # _item.name "_pdbx_investigation_sample.poly_descript_id" _item.category_id pdbx_investigation_sample _item.mandatory_code no # _item_linked.parent_name "_pdbx_investigation_poly_descript.id" _item_linked.child_name "_pdbx_investigation_sample.poly_descript_id" # _item_type.code int # save_ # save__pdbx_investigation_sample.nonpoly_descript_id _item_description.description ; This data item is a pointer to _pdbx_investigation_nonpoly_descript.id in the PDBX_INVESTIGATION_NONPOLY_DESCRIPT category. This identifer will form a reference to an aggregated list (n=>1) of small molecule sample components. These "small molecules" are those which are not classes as polymers or compounds (or those directly derived from) the fragment library. If an experiment has an associated PDB entry - these non-polymers do not have to be modelled. However they should be described as a sample component. ; # _item.name "_pdbx_investigation_sample.nonpoly_descript_id" _item.category_id pdbx_investigation_sample _item.mandatory_code no # _item_linked.parent_name "_pdbx_investigation_nonpoly_descript.id" _item_linked.child_name "_pdbx_investigation_sample.nonpoly_descript_id" # _item_type.code int # save_ # save__pdbx_investigation_sample.descript_id _item_description.description ; This data item is a pointer to _pdbx_investigation_entity.descript_id in the PDBX_INVESTIGATION_ENTITY category. This identifer will form a reference to an aggregated list (n=>1) of describing the source organism(s). ; # _item.name "_pdbx_investigation_sample.descript_id" _item.category_id pdbx_investigation_sample _item.mandatory_code no # _item_linked.parent_name "_pdbx_investigation_descript.id" _item_linked.child_name "_pdbx_investigation_sample.descript_id" # _item_type.code int # save_ # save_pdbx_investigation_entity _category.description ; The PDBX_INVESTIGATION_ENTITY category records information about the sample used in the investigation such as the source organism of the gene, or if isolated from natural source, the source organism for the organelle, complex or polymer, decsribed in terms of scientific name and taxonomy id. ; _category.id pdbx_investigation_entity _category.mandatory_code no # _category_key.name "_pdbx_investigation_entity.entity_id" # loop_ _category_group.id inclusive_group investigation_sample_group # _category_examples.detail ; Theoretical example. ; _category_examples.case ; loop_ _pdbx_investigation_entity.entity_id _pdbx_investigation_entity.poly_entity_id _pdbx_investigation_entity.src_method _pdbx_investigation_entity.src_organism_scientific _pdbx_investigation_entity.src_ncbi_taxonomy_id 1 1 man 'Homo sapiens' 9606 2 2 man 'Homo sapiens' 9606 ; # save_ # save__pdbx_investigation_entity.entity_id _item_description.description "The value of _pdbx_investigation_entity.entity_id must uniquely identify a record in the PDBX_INVESTIGATION_ENTITY list." # _item.name "_pdbx_investigation_entity.entity_id" _item.category_id pdbx_investigation_entity _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_investigation_entity.poly_entity_id _item_description.description ; This data item is a pointer to _pdbx_investigation_entity_poly.poly_entity_id in the PDBX_INVESTIGATION_ENTITY_POLY category. This identifer will therefore provide reference to a singular polymer entity. ; # _item.name "_pdbx_investigation_entity.poly_entity_id" _item.category_id pdbx_investigation_entity _item.mandatory_code no # _item_linked.parent_name "_pdbx_investigation_entity_poly.poly_entity_id" _item_linked.child_name "_pdbx_investigation_entity.poly_entity_id" # _item_type.code int # save_ # save__pdbx_investigation_entity.src_method _item_description.description "Defines the production method for the entity." # _item.name "_pdbx_investigation_entity.src_method" _item.category_id pdbx_investigation_entity _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_investigation_entity.src_method" man "Entity isolated from a genetically manipulated source" "_pdbx_investigation_entity.src_method" nat "Entity isolated from a natural source" "_pdbx_investigation_entity.src_method" syn "Entity obtained synthetically" # _pdbx_item.name "_pdbx_investigation_entity.src_method" _pdbx_item.mandatory_code yes # save_ # save__pdbx_investigation_entity.src_organism_scientific _item_description.description ; The scientific name of the organism from which an entity within the sample was derived. The organism name is for the source of the gene for samples that are isolated from a genetically manipulated source (e.g. recombinant expression), or which are chemically synthesized. The organism name is for both the source of the gene and/or the entity if sample is isolated from a natural source. ; # _item.name "_pdbx_investigation_entity.src_organism_scientific" _item.category_id pdbx_investigation_entity _item.mandatory_code yes # _item_type.code text # _item_examples.case "Mus musculus" # _pdbx_item.name "_pdbx_investigation_entity.src_organism_scientific" _pdbx_item.mandatory_code yes # save_ # save__pdbx_investigation_entity.src_ncbi_taxonomy_id _item_description.description ; NCBI Taxonomy identifier for the source organism. In this context, the source organism is the source of the gene for samples that are isolated from a genetically manipulated source (e.g. recombinant expression), or which are chemically synthesized. The organism name is for both the source of the gene and/or the entity if sample is isolated from a natural source. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. ; # _item.name "_pdbx_investigation_entity.src_ncbi_taxonomy_id" _item.category_id pdbx_investigation_entity _item.mandatory_code yes # _item_type.code line # _pdbx_item.name "_pdbx_investigation_entity.src_ncbi_taxonomy_id" _pdbx_item.mandatory_code yes # save_ # save_pdbx_investigation_descript _category.description ; The PDBX_INVESTIGATION_DESCRIPT category provides a mechanism to assign distinct combinations of sample source organism(s) (n=>1) a unique singular identifier. The source organism(s) will be referred to via their entity_id as defined in the PDBX_INVESTIGATION_DESCRIPT category. ; _category.id pdbx_investigation_descript _category.mandatory_code no # loop_ _category_key.name "_pdbx_investigation_descript.id" "_pdbx_investigation_descript.entity_id" # loop_ _category_group.id inclusive_group investigation_sample_group # _category_examples.detail ; Theoretical example. ; _category_examples.case ; loop_ _pdbx_investigation_descript.id _pdbx_investigation_descript.entity_id 1 1 1 2 # ; # save_ # save__pdbx_investigation_descript.id _item_description.description ; The value of _pdbx_investigation_descript.id must identify a distinct combination of sample source organism(s) used in one or more experiments. ; # _item.name "_pdbx_investigation_descript.id" _item.category_id pdbx_investigation_descript _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_investigation_descript.entity_id _item_description.description ; This data item is a pointer to _pdbx_investigation_entity.entity_id in the PDBX_INVESTIGATION_ENTITY category. This identifer will therefore provide reference to a singular sample source organism. ; # _item.name "_pdbx_investigation_descript.entity_id" _item.category_id pdbx_investigation_descript _item.mandatory_code yes # _item_linked.parent_name "_pdbx_investigation_entity.entity_id" _item_linked.child_name "_pdbx_investigation_descript.entity_id" # _item_type.code int # save_ # save_pdbx_investigation_poly_descript _category.description ; The PDBX_INVESTIGATION_POLY_DESCRIPT category provides a mechanism to assign distinct combinations of polymers (n=>1) a unique singular identifier. Polymers will be referred to via their entity_id as defined in the PDBX_INVESTIGATION_POLY_DESCRIPT category. ; _category.id pdbx_investigation_poly_descript _category.mandatory_code no # loop_ _category_key.name "_pdbx_investigation_poly_descript.id" "_pdbx_investigation_poly_descript.poly_entity_id" # loop_ _category_group.id inclusive_group investigation_sample_group # _category_examples.detail ; Theoretical example. ; _category_examples.case ; loop_ _pdbx_investigation_poly_descript.id _pdbx_investigation_poly_descript.poly_entity_id 1 1 1 2 # ; # save_ # save__pdbx_investigation_poly_descript.id _item_description.description ; The value of _pdbx_investigation_poly_descript.id must identify a distinct combination of polymer components used in one or more experiments. ; # _item.name "_pdbx_investigation_poly_descript.id" _item.category_id pdbx_investigation_poly_descript _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_investigation_poly_descript.poly_entity_id _item_description.description ; This data item is a pointer to _pdbx_investigation_poly_entity.poly_entity_id in the PDBX_INVESTIGATION_ENTITY_POLY category. This identifer will therefore provide reference to a singular polymer entity. ; # _item.name "_pdbx_investigation_poly_descript.poly_entity_id" _item.category_id pdbx_investigation_poly_descript _item.mandatory_code yes # _item_linked.parent_name "_pdbx_investigation_entity_poly.poly_entity_id" _item_linked.child_name "_pdbx_investigation_poly_descript.poly_entity_id" # _item_type.code int # save_ # save_pdbx_investigation_nonpoly_descript _category.description ; The PDBX_INVESTIGATION_NONPOLY_DESCRIPT category describes the chemical components in the protein sample or crystallization conditions. It provides a mechanism to assign distinct combinations of small molecules (n=>1) a unique singular identifier. For example if there are two crystal condition, id 1 corresponse to one buffer, precipitant, additive combination, whereas id 2 is a different combination. The small molecules in the comnbination will be referred to via their entity_id as defined in the PDBX_INVESTIGATION_ENTITY_NONPOLY category. ; _category.id pdbx_investigation_nonpoly_descript _category.mandatory_code no # loop_ _category_key.name "_pdbx_investigation_nonpoly_descript.id" "_pdbx_investigation_nonpoly_descript.nonpoly_entity_id" # loop_ _category_group.id inclusive_group investigation_sample_group # _category_examples.detail ; Theoretical example. ; _category_examples.case ; loop_ _pdbx_investigation_nonpoly_descript.id _pdbx_investigation_nonpoly_descript.nonpoly_entity_id 1 1 1 4 1 5 1 6 1 7 2 2 2 4 2 5 2 6 2 7 3 2 3 3 3 4 3 5 3 6 3 7 4 1 4 3 4 4 4 5 4 6 4 7 # ; # save_ # save__pdbx_investigation_nonpoly_descript.id _item_description.description ; The value of _pdbx_investigation_nonpoly_descript.id must identify a distinct combination of small molecule components used in one or more experiments. ; # _item.name "_pdbx_investigation_nonpoly_descript.id" _item.category_id pdbx_investigation_nonpoly_descript _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_investigation_nonpoly_descript.nonpoly_entity_id _item_description.description ; This data item is a pointer to _pdbx_investigation_entity_nonpoly.nonpoly_entity_id in the PDBX_INVESTIGATION_ENTITY_NONPOLY category. This identifer will therefore provide reference to a singular small molecule. ; # _item.name "_pdbx_investigation_nonpoly_descript.nonpoly_entity_id" _item.category_id pdbx_investigation_nonpoly_descript _item.mandatory_code yes # _item_linked.parent_name "_pdbx_investigation_entity_nonpoly.nonpoly_entity_id" _item_linked.child_name "_pdbx_investigation_nonpoly_descript.nonpoly_entity_id" # _item_type.code int # save_ # save_pdbx_investigation_entity_poly _category.description ; The PDBX_INVESTIGATION_ENTITY_POLY category records information about the polymers used in the investigation such as polymer-type, one-letter sequence code, and any external DB accession. ; _category.id pdbx_investigation_entity_poly _category.mandatory_code no # _category_key.name "_pdbx_investigation_entity_poly.poly_entity_id" # loop_ _category_group.id inclusive_group investigation_sample_group # _category_examples.detail ; Theoretical example. ; _category_examples.case ; loop_ _pdbx_investigation_entity_poly.poly_entity_id _pdbx_investigation_entity_poly.type _pdbx_investigation_entity_poly.seq_one_letter_code_sample _pdbx_investigation_entity_poly.seq_one_letter_code_with_ntsd _pdbx_investigation_entity_poly.ref_db_name _pdbx_investigation_entity_poly.ref_db_acc _pdbx_investigation_entity_poly.ref_db_code 1 polypeptide(L) MVHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH (MSE)VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAV(MSE)GNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH UNP P68871 HBB_HUMAN 2 polypeptide(L) MVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR (MSE)VLSPADKTNVKAAWGKVGAHAGEYGAEALER(MSE)FLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDD(MSE)PNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR UNP P69905 HBA_HUMAN ; # save_ # save__pdbx_investigation_entity_poly.poly_entity_id _item_description.description "The value of _pdbx_investigation_entity_poly.poly_entity_id must uniquely identify a record in the PDBX_INVESTIGATION_ENTITY_POLY list." # _item.name "_pdbx_investigation_entity_poly.poly_entity_id" _item.category_id pdbx_investigation_entity_poly _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_investigation_entity_poly.type _item_description.description "Defines the type of the entity." # _item.name "_pdbx_investigation_entity_poly.type" _item.category_id pdbx_investigation_entity_poly _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_investigation_entity_poly.type" polypeptide(D) . "_pdbx_investigation_entity_poly.type" polypeptide(L) . "_pdbx_investigation_entity_poly.type" polydeoxyribonucleotide . "_pdbx_investigation_entity_poly.type" polyribonucleotide . "_pdbx_investigation_entity_poly.type" "polydeoxyribonucleotide/polyribonucleotide hybrid" . "_pdbx_investigation_entity_poly.type" cyclic-pseudo-peptide . "_pdbx_investigation_entity_poly.type" "peptide nucleic acid" . "_pdbx_investigation_entity_poly.type" other . # save_ # save__pdbx_investigation_entity_poly.seq_one_letter_code_sample _item_description.description ; Canonical sequence of protein or nucleic acid polymer in standard one-letter codes of amino acids or nucleotides, corresponding to the sequence in _pdbx_investigation_entity_poly.seq_one_letter_code_with_ntsd. Non-standard amino acids/nucleotides are represented by letter 'X', or the parent amino acid/nucleotide if the Chemical Component Dictionary (CCD) code has _chem_comp.mon_nstd_parent_comp_id record. For modifications with several parent amino acids, all corresponding parent amino acid codes will be listed (ex. chromophores). Deoxynucleotides are represented by their canonical one-letter codes of A, C, G, or T. A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracil O for water X for other ; # _item.name "_pdbx_investigation_entity_poly.seq_one_letter_code_sample" _item.category_id pdbx_investigation_entity_poly _item.mandatory_code no # _item_type.code text # _item_examples.case ; MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD ; # save_ # save__pdbx_investigation_entity_poly.seq_one_letter_code_with_ntsd _item_description.description ; Sequence of protein or nucleic acid polymer in standard one-letter codes of amino acids or nucleotides. Non-standard amino acids/nucleotides are represented by their Chemical Component Dictionary (CCD) codes in parenthesis. Deoxynucleotides are represented by the specially-assigned 2-letter CCD codes in parenthesis, with 'D' prefix added to their ribonucleotide counterparts. A for Alanine or Adenosine-5'-monophosphate C for Cysteine or Cytidine-5'-monophosphate D for Aspartic acid E for Glutamic acid F for Phenylalanine G for Glycine or Guanosine-5'-monophosphate H for Histidine I for Isoleucine or Inosinic Acid L for Leucine K for Lysine M for Methionine N for Asparagine or Unknown ribonucleotide O for Pyrrolysine P for Proline Q for Glutamine R for Arginine S for Serine T for Threonine U for Selenocysteine or Uridine-5'-monophosphate V for Valine W for Tryptophan Y for Tyrosine (DA) for 2'-deoxyadenosine-5'-monophosphate (DC) for 2'-deoxycytidine-5'-monophosphate (DG) for 2'-deoxyguanosine-5'-monophosphate (DT) for Thymidine-5'-monophosphate (MSE) for Selenomethionine (SEP) for Phosphoserine (PTO) for Phosphothreonine (PTR) for Phosphotyrosine (PCA) for Pyroglutamic acid (UNK) for Unknown amino acid (ACE) for Acetylation cap (NH2) for Amidation cap ; # _item.name "_pdbx_investigation_entity_poly.seq_one_letter_code_with_ntsd" _item.category_id pdbx_investigation_entity_poly _item.mandatory_code yes # _item_type.code text # _item_examples.case (MSE)SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD # save_ # save__pdbx_investigation_entity_poly.ref_db_name _item_description.description "The external resource where reference sequence information is stored." # _item.name "_pdbx_investigation_entity_poly.ref_db_name" _item.category_id pdbx_investigation_entity_poly _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_pdbx_investigation_entity_poly.ref_db_name" GB Genbank "_pdbx_investigation_entity_poly.ref_db_name" UNP UniProt # save_ # save__pdbx_investigation_entity_poly.ref_db_acc _item_description.description "The accession code for the related reference information at the relevant external sequence resource." # _item.name "_pdbx_investigation_entity_poly.ref_db_acc" _item.category_id pdbx_investigation_entity_poly _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_investigation_entity_poly.ref_db_code _item_description.description ; More related reference information, for example an additional identifier for ref_db_name and ref_db_acc. However, this additional identifier may not be unchanged between database releases (aka it is not a stable_identifier and thus it is not enough to be the only identifier). ; # _item.name "_pdbx_investigation_entity_poly.ref_db_code" _item.category_id pdbx_investigation_entity_poly _item.mandatory_code no # _item_type.code code # save_ # save_pdbx_investigation_entity_nonpoly _category.description ; The PDBX_INVESTIGATION_ENTITY_NONPOLY category records information about the small molecules / non-polymers present in the sample and includes information such as name, molecular weight, an InChI and InChIkey descriptor. This can include sample buffer components, protein crystallization conditions, additatives, ligands that co-exist with protein (e.g. heme for hemoglobin), cryoprotectant agents, etc, etc. ; _category.id pdbx_investigation_entity_nonpoly _category.mandatory_code no # _category_key.name "_pdbx_investigation_entity_nonpoly.nonpoly_entity_id" # loop_ _category_group.id inclusive_group investigation_sample_group # _category_examples.detail ; Theoretical example. ; _category_examples.case ; loop_ _pdbx_investigation_entity_nonpoly.nonpoly_entity_id _pdbx_investigation_entity_nonpoly.name _pdbx_investigation_entity_nonpoly.chem_comp_id _pdbx_investigation_entity_nonpoly.formula _pdbx_investigation_entity_nonpoly.formula_weight _pdbx_investigation_entity_nonpoly.inchi_descriptor _pdbx_investigation_entity_nonpoly.inchi_descriptor_software _pdbx_investigation_entity_nonpoly.inchi_descriptor_software_version _pdbx_investigation_entity_nonpoly.inchikey _pdbx_investigation_entity_nonpoly.inchikey_software _pdbx_investigation_entity_nonpoly.inchikey_software_version _pdbx_investigation_entity_nonpoly.isomeric_smiles _pdbx_investigation_entity_nonpoly.isomeric_smiles_software _pdbx_investigation_entity_nonpoly.isomeric_smiles_software_version _pdbx_investigation_entity_nonpoly.cas_identifier 1 'Tris Buffer' TRS 'C4 H12 N O3' 122.143 'InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1' INCHI 1.03 LENZDBCJOHFCAS-UHFFFAOYSA-O INCHI 1.03 '[NH3+]C(CO)(CO)CO' CACTVS 3.341 77-86-1 2 'MOPS Buffer' MPO 'C7 H15 N O4 S' 209.263 'InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)' INCHI 1.03 DVLFYONBTKHTER-UHFFFAOYSA-N INCHI 1.03 'O[S](=O)(=O)CCCN1CCOCC1' CACTVS 3.341 1132-61-2 3 'DTT' DTT 'C4 H10 O2 S2' 154.251 'InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1' INCHI 1.03 VHJLVAABSRFDPM-IMJSIDKUSA-N INCHI 1.03 'O[C@@H](CS)[C@@H](O)CS' CACTVS 3.341 3483-12-3 4 'CALCIUM ION' CA Ca 40.078 'InChI=1S/Ca/q+2' INCHI 1.03 BHPQYMZQTOCNFJ-UHFFFAOYSA-N INCHI 1.03 '[Ca++]' CACTVS 3.341 ? 5 'MAGNESIUM ION' MG Mg 24.305 'InChI=1S/Mg/q+2' INCHI 1.03 JLVVSXFLKOJNIY-UHFFFAOYSA-N INCHI 1.03 '[Mg++]' CACTVS 3.341 ? 6 'TRIETHYLENE GLYCOL' PGE 'C6 H14 O4' 150.173 'InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2' INCHI 1.03 ZIBGPFATKBEMQZ-UHFFFAOYSA-N INCHI 1.03 CCOCCOCCO CACTVS 3.341 ? 7 water HOH 'H2 O' 18.015 'InChI=1S/H2O/h1H2' INCHI 1.03 XLYOFNOQVPJJNP-UHFFFAOYSA-N INCHI 1.03 O CACTVS 3.341 ? # ; # save_ # save__pdbx_investigation_entity_nonpoly.nonpoly_entity_id _item_description.description "The value of _pdbx_investigation_entity_nonpoly.entity_id must uniquely identify a record in the PDBX_INVESTIGATION_ENTITY_NONPOLY list." # _item.name "_pdbx_investigation_entity_nonpoly.nonpoly_entity_id" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_investigation_entity_nonpoly.name _item_description.description "The full name of the small molecule component." # _item.name "_pdbx_investigation_entity_nonpoly.name" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case alanine valine adenine cytosine # save_ # save__pdbx_investigation_entity_nonpoly.chem_comp_id _item_description.description ; The Chemical Component Dictionary (CCD) code for the small molecule. In instances where codes are unknown or yet-to-be processed "?" can be used as a placeholder. ; # _item.name "_pdbx_investigation_entity_nonpoly.chem_comp_id" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_investigation_entity_nonpoly.formula _item_description.description ; The formula for the chemical component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. ; # _item.name "_pdbx_investigation_entity_nonpoly.formula" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code no # _item_type.code text # _item_examples.case "C18 H19 N7 O8 S" # save_ # save__pdbx_investigation_entity_nonpoly.formula_weight _item_description.description "Formula mass in daltons of the small molecule component." # _item.name "_pdbx_investigation_entity_nonpoly.formula_weight" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_type.code float # save_ # save__pdbx_investigation_entity_nonpoly.inchi_descriptor _item_description.description "This InChI descriptor value for the small molecule component." # _item.name "_pdbx_investigation_entity_nonpoly.inchi_descriptor" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code yes # _item_type.code inchi # save_ # save__pdbx_investigation_entity_nonpoly.inchi_descriptor_software _item_description.description ; This data item contains the name of the program or software library used to compute the InChI descriptor for the small molecule component. ; # _item.name "_pdbx_investigation_entity_nonpoly.inchi_descriptor_software" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case _item_examples.detail OPENEYE "OpenEye software library" CACTVS "CACTVS software library" RDKIT "RDKIT software library" DAYLIGHT "Daylight software library" INCHI "IUPAC's InChI software library" OPENBABEL "OpenBabel software library" OTHER "Other program or library" # save_ # save__pdbx_investigation_entity_nonpoly.inchi_descriptor_software_version _item_description.description ; This data item contains the version of the program or software library used to compute the InChI descriptor for the small molecule component. ; # _item.name "_pdbx_investigation_entity_nonpoly.inchi_descriptor_software_version" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_investigation_entity_nonpoly.inchikey _item_description.description "This InChIKey descriptor descriptor value for the small molecule component." # _item.name "_pdbx_investigation_entity_nonpoly.inchikey" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code yes # _item_type.code inchikey # save_ # save__pdbx_investigation_entity_nonpoly.inchikey_software _item_description.description ; This data item contains the name of the program or software library used to compute the InChIKey descriptor for the small molecule component. ; # _item.name "_pdbx_investigation_entity_nonpoly.inchikey_software" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case _item_examples.detail OPENEYE "OpenEye software library" CACTVS "CACTVS software library" RDKIT "RDKIT software library" DAYLIGHT "Daylight software library" INCHI "IUPAC's InChI software library" OPENBABEL "OpenBabel software library" OTHER "Other program or library" # save_ # save__pdbx_investigation_entity_nonpoly.inchikey_software_version _item_description.description ; This data item contains the version of the program or software library used to compute the InChIKey descriptor for the small molecule component. ; # _item.name "_pdbx_investigation_entity_nonpoly.inchikey_software_version" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_investigation_entity_nonpoly.isomeric_smiles _item_description.description ; This SMILES descriptor for the small molecule component including information about configuration around double bonds and chirality. An isomeric SMILES is also known as an CANONICALIZED SMILES. ; # _item.name "_pdbx_investigation_entity_nonpoly.isomeric_smiles" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_investigation_entity_nonpoly.isomeric_smiles_software _item_description.description ; This data item contains the name of the program or software library used to compute the SMILES descriptor for the small molecule component. ; # _item.name "_pdbx_investigation_entity_nonpoly.isomeric_smiles_software" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case _item_examples.detail OPENEYE "OpenEye software library" CACTVS "CACTVS software library" RDKIT "RDKIT software library" DAYLIGHT "Daylight software library" INCHI "IUPAC's InChI software library" OPENBABEL "OpenBabel software library" OTHER "Other program or software library" # save_ # save__pdbx_investigation_entity_nonpoly.isomeric_smiles_software_version _item_description.description ; This data item contains the version of the program or software library used to compute the SMILES descriptor for the small molecule component. ; # _item.name "_pdbx_investigation_entity_nonpoly.isomeric_smiles_software_version" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_investigation_entity_nonpoly.cas_identifier _item_description.description "This Chemical Abstracts Service (CAS) identifier for the small molecule component." # _item.name "_pdbx_investigation_entity_nonpoly.cas_identifier" _item.category_id pdbx_investigation_entity_nonpoly _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_ligscreen_investigation_audit_conform _category.description ; Data items in the PDBX_LIGSCREEN_INVESTIGATON_AUDIT_CONFORM category describe the dictionary version against which the data in the current data block are conformant. ; _category.id pdbx_ligscreen_investigation_audit_conform _category.mandatory_code no # loop_ _category_key.name "_pdbx_ligscreen_investigation_audit_conform.dict_name" "_pdbx_ligscreen_investigation_audit_conform.dict_version" # loop_ _category_group.id inclusive_group ligscreen_group # _category_examples.detail ; Example 1 - investigation file conforming to the current mmCIF investigation dictionary. ; _category_examples.case ; _pdbx_ligscreen_investigation_audit_conform.dict_name mmcif_investigation.dic _pdbx_ligscreen_investigation_audit_conform.dict_version 1.0.6.1 _pdbx_ligscreen_investigation_audit_conform.dict_location https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_investigation.dic ; # save_ # save__pdbx_ligscreen_investigation_audit_conform.dict_location _item_description.description "A file name or uniform resource locator (URL) for the dictionary to which the data block conforms." # _item.name "_pdbx_ligscreen_investigation_audit_conform.dict_location" _item.category_id pdbx_ligscreen_investigation_audit_conform _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_ligscreen_investigation_audit_conform.dict_name _item_description.description "The highest-level dictionary defining the categories and items used in this file." # _item.name "_pdbx_ligscreen_investigation_audit_conform.dict_name" _item.category_id pdbx_ligscreen_investigation_audit_conform _item.mandatory_code yes # _item_type.code text # _item_enumeration.name "_pdbx_ligscreen_investigation_audit_conform.dict_name" _item_enumeration.value mmcif_investigation.dic _item_enumeration.detail "mmCIF investigation dictionary" # save_ # save__pdbx_ligscreen_investigation_audit_conform.dict_version _item_description.description "The version number of the dictionary to which the data block conforms." # _item.name "_pdbx_ligscreen_investigation_audit_conform.dict_version" _item.category_id pdbx_ligscreen_investigation_audit_conform _item.mandatory_code yes # _item_type.code text # save_ # save_pdbx_ligscreen_investigation_revision _category.description "Data items in the PDBX_LIGSCREEN_INVESTIGATION_REVISION category record the revision history." _category.id pdbx_ligscreen_investigation_revision _category.mandatory_code no # _category_key.name "_pdbx_ligscreen_investigation_revision.revision_ordinal" # loop_ _category_group.id inclusive_group ligscreen_group # _category_examples.detail ; Example 1 - initial release ; _category_examples.case ; _pdbx_ligscreen_investigation_revision.investigation_id FH123 _pdbx_ligscreen_investigation_revision.revision_ordinal 0 _pdbx_ligscreen_investigation_revision.revision_date '2026-01-20' _pdbx_ligscreen_investigation_revision.revision_type 'Initial release' _pdbx_ligscreen_investigation_revision.major_revision 0 _pdbx_ligscreen_investigation_revision.minor_revision 0000 ; # save_ # save__pdbx_ligscreen_investigation_revision.revision_ordinal _item_description.description "A unique identifier for the PDBX_LIGSCREEN_INVESTIGATION_REVISION record." # _item.name "_pdbx_ligscreen_investigation_revision.revision_ordinal" _item.category_id pdbx_ligscreen_investigation_revision _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # save_ # save__pdbx_ligscreen_investigation_revision.investigation_id _item_description.description "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category." # _item.name "_pdbx_ligscreen_investigation_revision.investigation_id" _item.category_id pdbx_ligscreen_investigation_revision _item.mandatory_code yes # _item_type.code code # _item_examples.case FH123 # save_ # save__pdbx_ligscreen_investigation_revision.revision_date _item_description.description "A date for the current version or revision. The date format is yyyy-mm-dd." # _item.name "_pdbx_ligscreen_investigation_revision.revision_date" _item.category_id pdbx_ligscreen_investigation_revision _item.mandatory_code yes # _item_type.code yyyy-mm-dd # _item_examples.case 2006-07-12 # save_ # save__pdbx_ligscreen_investigation_revision.revision_type _item_description.description "A type classification of the revision" # _item.name "_pdbx_ligscreen_investigation_revision.revision_type" _item.category_id pdbx_ligscreen_investigation_revision _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "Initial release" "Coordinate replacement" Obsolete Remediation "Data added" "Data removed" "Data updated" # _item_examples.case "Initial release" # save_ # save__pdbx_ligscreen_investigation_revision.major_version _item_description.description "Major version number for this datablock." # _item.name "_pdbx_ligscreen_investigation_revision.major_version" _item.category_id pdbx_ligscreen_investigation_revision _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # save_ # save__pdbx_ligscreen_investigation_revision.minor_version _item_description.description ; Minor version identifier for this datablock: The minor version is incremented for each datablock revision. ; # _item.name "_pdbx_ligscreen_investigation_revision.minor_version" _item.category_id pdbx_ligscreen_investigation_revision _item.mandatory_code yes # _item_type.code code # _item_examples.case 0004 # save_ # save__pdbx_ligscreen_investigation_revision.revision_description _item_description.description "A text description of any special details of the current version." # _item.name "_pdbx_ligscreen_investigation_revision.revision_description" _item.category_id pdbx_ligscreen_investigation_revision _item.mandatory_code no # _item_type.code text # _item_examples.case "Weekly release update of CCD information." # save_ # save_pdbx_ligscreen_investigation_revision_details _category.description ; Data items in the PDBX_LIGSCREEN_INVESTIGATION_REVISION_DETAILS category report details associated with a PDBX_LIGSCREEN_INVESTIGATION_REVISION record. ; _category.id pdbx_ligscreen_investigation_revision_details _category.mandatory_code no # loop_ _category_key.name "_pdbx_ligscreen_investigation_revision_details.ordinal" "_pdbx_ligscreen_investigation_revision_details.revision_ordinal" # loop_ _category_group.id inclusive_group ligscreen_group # _category_examples.detail ; Example - revision_ordinal 0 - initial release (no contents should be in this category) - revision_ordinal 1 - new CCD id corresponding to fragment screen compound - revision_ordinal 2 - adding new links to other databases ; _category_examples.case ; loop_ _pdbx_audit_revision_category.ordinal _pdbx_audit_revision_category.revision_ordinal _pdbx_audit_revision_category.revision_category _pdbx_audit_revision_category.revision_item 1 1 pdbx_ligscreen_investigation_lib_component '_pdbx_ligscreen_investigation_lib_component.chem_comp_id' 1 2 pdbx_investigation_archived_data '_pdbx_investigation_archived_data.id' 2 2 pdbx_investigation_archived_data '_pdbx_investigation_archived_data.archive_db_name' 3 2 pdbx_investigation_archived_data '_pdbx_investigation_archived_data.archive_db_acc' 4 2 pdbx_investigation_archived_data '_pdbx_investigation_archived_data.investigation_id' 5 2 pdbx_investigation_archived_data '_pdbx_investigation_archived_data.archived_data_doi' 6 2 pdbx_investigation_archived_data '_pdbx_investigation_archived_dataarchived_data_url' 7 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.screening_exp_id' 8 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.series_id' 9 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.campaign_id' 10 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.investigation_id' 11 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.sample_id' 12 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.lib_component_mix_id' 13 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.exp_acc' 14 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.exp_method' 15 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.exp_details' 16 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.exp_external_url' 17 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.data_deposited' 18 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.instance_id' 19 2 pdbx_ligscreen_investigation_screening_exp '_pdbx_ligscreen_investigation_screening_exp.archived_data_id' ; # save_ # save__pdbx_ligscreen_investigation_revision_details.ordinal _item_description.description "A unique identifier for the PDBX_LIGSCREEN_INVESTIGATION_REVISION_DETAILS record." # _item.name "_pdbx_ligscreen_investigation_revision_details.ordinal" _item.category_id pdbx_ligscreen_investigation_revision_details _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # save_ # save__pdbx_ligscreen_investigation_revision_details.revision_ordinal _item_description.description "A pointer to _pdbx_ligscreen_investigation_revision.revision_ordinal." # _item.name "_pdbx_ligscreen_investigation_revision_details.revision_ordinal" _item.category_id pdbx_ligscreen_investigation_revision_details _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # _item_linked.parent_name "_pdbx_ligscreen_investigation_revision.revision_ordinal" _item_linked.child_name "_pdbx_ligscreen_investigation_revision_details.revision_ordinal" # save_ # save__pdbx_ligscreen_investigation_revision_details.revision_category _item_description.description "The category changed in the revision indicated PDBX_LIGSCREEN_INVESTIGATION_REVISION record." # _item.name "_pdbx_ligscreen_investigation_revision_details.revision_category" _item.category_id pdbx_ligscreen_investigation_revision_details _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case pdbx_ligscreen_investigation_lib_component pdbx_investigation_archived_data pdbx_ligscreen_investigation_screening_exp # save_ # save__pdbx_ligscreen_investigation_revision_details.revision_item _item_description.description "The item changed in the revision indicated PDBX_LIGSCREEN_INVESTIGATION_REVISION record." # _item.name "_pdbx_ligscreen_investigation_revision_details.revision_item" _item.category_id pdbx_ligscreen_investigation_revision_details _item.mandatory_code yes # _item_type.code code # _item_examples.case "_pdbx_ligscreen_investigation_lib_component.chem_comp_id" # save_ # save_pdbx_ligscreen_investigation_software _category.description ; Data items in the PDBX_LIGSCREEN_INVESTIGATION_SOFTWARE category record details about the software used to generate the investigation file. ; _category.id pdbx_ligscreen_investigation_software _category.mandatory_code no # _category_key.name "_pdbx_ligscreen_investigation_software.ordinal" # loop_ _category_group.id inclusive_group ligscreen_group # _category_examples.detail ; Below example is based on the software first utilized to generate Investigation files. ; _category_examples.case ; loop_ _pdbx_ligscreen_investigation_software.ordinal _pdbx_ligscreen_investigation_software.name _pdbx_ligscreen_investigation_software.version _pdbx_ligscreen_investigation_software.version_year _pdbx_ligscreen_investigation_software.contact_author _pdbx_ligscreen_investigation_software.contact_author_email _pdbx_ligscreen_investigation_software.location _pdbx_ligscreen_investigation_software.language _pdbx_ligscreen_investigation_software.mods _pdbx_ligscreen_investigation_software.description _pdbx_ligscreen_investigation_software.reference_DOI 1 mmcif-gen v1.1.0 2025 'Ahsan Tanweer' ? 'https://github.com/PDBeurope/mmcif-gen' Python ? 'Generates mmCIF Investigation files.' ? 2 gemmi 0.7.3 2025 'Marcin Wojdyr' ? 'https://github.com/project-gemmi/gemmi' Python ? 'Reads and writes mmCIF files.' ? ; # save_ # save__pdbx_ligscreen_investigation_software.ordinal _item_description.description "An ordinal index for this category." # _item.name "_pdbx_ligscreen_investigation_software.ordinal" _item.category_id pdbx_ligscreen_investigation_software _item.mandatory_code yes # _item_type.code int # loop_ _item_examples.case 1 2 # save_ # save__pdbx_ligscreen_investigation_software.name _item_description.description "The name of software used to generate the investigation file." # _item.name "_pdbx_ligscreen_investigation_software.name" _item.category_id pdbx_ligscreen_investigation_software _item.mandatory_code yes # _item_type.code line # _item_examples.case mmcif-gen # _pdbx_item.name "_pdbx_ligscreen_investigation_software.name" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_ligscreen_investigation_software.name" _pdbx_item_description.description "Select the appropriate software used in generating the investigation file." # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_ligscreen_investigation_software.name" gemmi "data extraction" "_pdbx_ligscreen_investigation_software.name" mmcif-gen "data extraction" # save_ # save__pdbx_ligscreen_investigation_software.version _item_description.description "The version of the software." # _item.name "_pdbx_ligscreen_investigation_software.version" _item.category_id pdbx_ligscreen_investigation_software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case v1.0 beta 3.1-2 unknown # _pdbx_item_description.description "The version of the refinement software." # save_ # save__pdbx_ligscreen_investigation_software.version_year _item_description.description "The year the software version was released." # _item.name "_pdbx_ligscreen_investigation_software.version_year" _item.category_id pdbx_ligscreen_investigation_software _item.mandatory_code no # _item_type.code yyyy # loop_ _item_examples.case 2024 2025 # save_ # save__pdbx_ligscreen_investigation_software.contact_author _item_description.description ; The recognized contact author of the software. This could be the original author, someone who has modified the code or someone who maintains the code. ; # _item.name "_pdbx_ligscreen_investigation_software.contact_author" _item.category_id pdbx_ligscreen_investigation_software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "A. Tanweer" "Ahsan Tanweer" # save_ # save__pdbx_ligscreen_investigation_software.contact_author_email _item_description.description ; The e-mail address of the person specified in pdbx_investigation_software.contact_author. ; # _item.name "_pdbx_ligscreen_investigation_software.contact_author_email" _item.category_id pdbx_ligscreen_investigation_software _item.mandatory_code no # _item_type.code email # _item_examples.case bourne@sdsc.edu # save_ # save__pdbx_ligscreen_investigation_software.location _item_description.description "The URL an Internet address at which details of the software can be found." # _item.name "_pdbx_ligscreen_investigation_software.location" _item.category_id pdbx_ligscreen_investigation_software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case http://rosebud.sdsc.edu/projects/pb/IUCr/software.html ftp://ftp.sdsc.edu/pub/sdsc/biology/ https://github.com/PDBeurope/mmcif-gen # save_ # save__pdbx_ligscreen_investigation_software.language _item_description.description "The major computing language in which the software is coded." # _item.name "_pdbx_ligscreen_investigation_software.language" _item.category_id pdbx_ligscreen_investigation_software _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value Ada assembler Awk Basic C++ C/C++ C csh Fortran Fortran_77 "Fortran 77" "Fortran 90" Java "Java & Fortran" ksh Pascal Perl Python Python/C++ sh Tcl Other # save_ # save__pdbx_ligscreen_investigation_software.mods _item_description.description "Any noteworthy modifications to the base software, if applicable." # _item.name "_pdbx_ligscreen_investigation_software.mods" _item.category_id pdbx_ligscreen_investigation_software _item.mandatory_code no # _item_type.code line # _item_examples.case "Added support for generating Time-resolved X-ray Crystallography Investigation files." # save_ # save__pdbx_ligscreen_investigation_software.description _item_description.description "Description of the software." # _item.name "_pdbx_ligscreen_investigation_software.description" _item.category_id pdbx_ligscreen_investigation_software _item.mandatory_code no # _item_type.code line # _item_examples.case "Generates mmCIF Investigation files for Ligand Screening." # save_ # save__pdbx_ligscreen_investigation_software.reference_DOI _item_description.description ; Document Object Identifier used by doi.org to uniquely identify software being used. ; # _item.name "_pdbx_ligscreen_investigation_software.reference_DOI" _item.category_id pdbx_ligscreen_investigation_software _item.mandatory_code no # _item_type.code citation_doi # _item_examples.case 10.2345/S1384107697000225 # save_ #