{ "version": { "version": "phase5-1.0.0", "date": "2026-10-26", "frozen_database_sha256": "0c53107a39e222b48611302b21fda5fb4ed50b190b6b39d41423ccc5ca5958f6", "chemical_identities": 148, "profiles": 163, "relevant_profiles": 132, "preparations": 30, "observations": 80, "frozen_observations": 46, "new_observations": 34, "bioactivity_only_profiles": 21, "exact_PWWP_structural_profiles": 130, "verified_depictions": 139, "reconciled_duplicate_rows": 0, "candidate_records": 150, "curated_scope": "Documented targeted snapshot; not an exhaustive inventory of all literature compounds. Coordinate proximity and assay measurements are independent evidence dimensions." }, "filters": { "q": "", "protein": "", "domain": "UP:O95696:PWWP1", "bound": "", "pdb": "", "identity": "", "role": "", "method": "", "endpoint": "", "relation": "", "potency_min": "", "potency_max": "", "source": "", "year": "", "organism": "", "construct": "", "status": "", "missing": "", "scope": "relevant", "view": "components", "sort": "" }, "compounds": [ { "aliases": [ "1,2-ETHANEDIOL" ], "assay_count": 0, "associated_pdb_ids": [ "4Z02", "7HG0", "7HG1", "7HG2", "7HG3", "7HG4", "7HG5", "7HG6", "7HG7", "7HG8", "7HG9", "7HGA", "7HGB", "7HGC", "7HGD", "7HGE", "7HGF", "7HGG", "7HGH", "7HGI", "7HGJ", "7HGK", "7HGL", "7HGM", "7HGN", "7HGO", "7HGP", "7HGQ", "7HGR", "7HGS", "7HGT", "7HGU", "7HGV", "7HGW", "7HGX", "7HGY", "7HGZ", "7HH0", "7HH1", "7HH2", "7HH3", "7HH4", "7HH5", "7HH6", "7HH7", "7HH8", "7HH9", "7HHA", "7HHB", "7HHC", "7HHD", "7HHE", "7HHF", "7HHG", "7HHH", "7HHI", "7HHJ", "7HHK", "7HHL", "7HHM", "7HHN", "7HHO", "7HHP", "7HHQ", "7HHR", "9EXW", "9EXX", "9G91", "9G96", "9I7A", "9I7E", "9I7F", "9I7I", "9S83", "9T2F" ], "bound_structure_count": 75, "category": "Structure-supported identity", "chemical_id": "INCHIKEY:LYCAIKOWRPUZTN-UHFFFAOYSA-N", "classifications": [], "compound_id": "INCHIKEY:LYCAIKOWRPUZTN-UHFFFAOYSA-N", "curation_version": "phase5-1.0.0", "depiction": { "calculated_HBA": 2, "calculated_HBD": 2, "calculated_TPSA": 40.46, "calculated_formula": "C2H6O2", "calculated_logP": -1.029, "calculated_molecular_weight": 62.068, "computed_inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N", "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement", "files": { "dark": "882f21bde57c315323f7-dark.svg", "light": "882f21bde57c315323f7-light.svg" }, "rdkit_version": "2025.09.3", "status": "verified_smiles_full_inchikey_match" }, "development_status": "Not independently curated", "domain_ids": [ "UP:O75475:PWWP1", "UP:O95696:PWWP1", "UP:O96028:PWWP1", "UP:Q7Z4V5:PWWP1", "UP:Q9ULU4:PWWP1" ], "entity_kind": "chemical_identity", "genes": [ "BRD1", "HDGFL2", "NSD2", "PSIP1", "ZMYND8" ], "has_bioactivity_only": false, "has_source_conflict": false, "identity": { "aliases": [ "1,2-ETHANEDIOL" ], "ccd_ids": [ "EDO" ], "ccd_names": "[\"1,2-ETHANEDIOL\"]", "ccd_types": "[\"non-polymer\"]", "chemical_id": "INCHIKEY:LYCAIKOWRPUZTN-UHFFFAOYSA-N", "connectivity_block": "LYCAIKOWRPUZTN", "curated_source_sha256": null, "curation_version": "frozen-v1.2", "external_identifiers": {}, "formal_charge_by_ccd": "{\"EDO\": 0}", "formulae": "[\"C2 H6 O2\"]", "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.", "identity_status": "complete_deposited_InChIKey", "inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N", "inventory_origin": "v1_CCD_inventory", "isomeric_smiles": "C(CO)O", "primary_name": "1,2-ETHANEDIOL", "retrieval_date": "2026-10-24", "smiles_stereo_by_ccd": "{\"EDO\": \"C(CO)O\"}", "source_metadata_sha256": "{\"EDO\": \"96410f9df479d97e8aeca10d39bf744cb735d2d489e2135b7d0ee0947ff336d6\"}", "source_urls": [ "https://www.rcsb.org/ligand/EDO" ] }, "identity_note": "complete_deposited_InChIKey", "identity_resolved": true, "is_control": false, "is_probe": false, "measured_observation_count": 0, "name": "1,2-ETHANEDIOL", "negative_count": 0, "observation_ids": [], "pdb_structure_count": 75, "preparation_count": 0, "preparation_ids": [], "protein_ids": [ "UP:O75475", "UP:O95696", "UP:O96028", "UP:Q7Z4V5", "UP:Q9ULU4" ], "relationships": [], "relevant": false, "search_text": "1,2-ethanediol inchikey:lycaikowrpuztn-uhfffaoysa-n 1,2-ethanediol brd1 hdgfl2 nsd2 psip1 zmynd8 up:o75475:pwwp1 up:o95696:pwwp1 up:o96028:pwwp1 up:q7z4v5:pwwp1 up:q9ulu4:pwwp1 4z02 7hg0 7hg1 7hg2 7hg3 7hg4 7hg5 7hg6 7hg7 7hg8 7hg9 7hga 7hgb 7hgc 7hgd 7hge 7hgf 7hgg 7hgh 7hgi 7hgj 7hgk 7hgl 7hgm 7hgn 7hgo 7hgp 7hgq 7hgr 7hgs 7hgt 7hgu 7hgv 7hgw 7hgx 7hgy 7hgz 7hh0 7hh1 7hh2 7hh3 7hh4 7hh5 7hh6 7hh7 7hh8 7hh9 7hha 7hhb 7hhc 7hhd 7hhe 7hhf 7hhg 7hhh 7hhi 7hhj 7hhk 7hhl 7hhm 7hhn 7hho 7hhp 7hhq 7hhr 9exw 9exx 9g91 9g96 9i7a 9i7e 9i7f 9i7i 9s83 9t2f {\"aliases\":[\"1,2-ethanediol\"],\"ccd_ids\":[\"edo\"],\"ccd_names\":\"[\\\"1,2-ethanediol\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:lycaikowrpuztn-uhfffaoysa-n\",\"connectivity_block\":\"lycaikowrpuztn\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"edo\\\": 0}\",\"formulae\":\"[\\\"c2 h6 o2\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"lycaikowrpuztn-uhfffaoysa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c(co)o\",\"primary_name\":\"1,2-ethanediol\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"edo\\\": \\\"c(co)o\\\"}\",\"source_metadata_sha256\":\"{\\\"edo\\\": \\\"96410f9df479d97e8aeca10d39bf744cb735d2d489e2135b7d0ee0947ff336d6\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/edo\"]}", "source_urls": [ "https://www.rcsb.org/ligand/EDO" ], "verification_pending": false, "context_observations": [], "context_structures": [ { "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"936\", \"component\": \"LYS\", \"entity_position\": 12, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0613, \"uniprot_position\": 936}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"937\", \"component\": \"CYS\", \"entity_position\": 13, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.5137, \"uniprot_position\": 937}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"938\", \"component\": \"SER\", \"entity_position\": 14, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0908, \"uniprot_position\": 938}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"939\", \"component\": \"GLY\", \"entity_position\": 15, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9556, \"uniprot_position\": 939}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"940\", \"component\": \"TYR\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2042, \"uniprot_position\": 940}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"941\", \"component\": \"PRO\", \"entity_position\": 17, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4687, \"uniprot_position\": 941}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1024\", \"component\": \"ARG\", \"entity_position\": 100, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6813, \"uniprot_position\": 1024}]", "biochemical_activity_inferred": 0, "ccd_id": "EDO", "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"936\", \"component\": \"LYS\", \"entity_position\": 12, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0613, \"uniprot_position\": 936}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"937\", \"component\": \"CYS\", \"entity_position\": 13, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.5137, \"uniprot_position\": 937}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"938\", \"component\": \"SER\", \"entity_position\": 14, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0908, \"uniprot_position\": 938}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"939\", \"component\": \"GLY\", \"entity_position\": 15, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9556, \"uniprot_position\": 939}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"940\", \"component\": \"TYR\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2042, \"uniprot_position\": 940}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"941\", \"component\": \"PRO\", \"entity_position\": 17, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4687, \"uniprot_position\": 941}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1024\", \"component\": \"ARG\", \"entity_position\": 100, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6813, \"uniprot_position\": 1024}]", "chain_id": "PDB:4Z02:CHAIN:A:UP:O95696", "chemical_id": "INCHIKEY:LYCAIKOWRPUZTN-UHFFFAOYSA-N", "contact_class": "native_annotation_core_contact", "contact_distance_rank": 1, "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"936\", \"component\": \"LYS\", \"entity_position\": 12, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0613, \"uniprot_position\": 936}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"937\", \"component\": \"CYS\", \"entity_position\": 13, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.5137, \"uniprot_position\": 937}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"938\", \"component\": \"SER\", \"entity_position\": 14, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0908, \"uniprot_position\": 938}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"939\", \"component\": \"GLY\", \"entity_position\": 15, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9556, \"uniprot_position\": 939}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"940\", \"component\": \"TYR\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2042, \"uniprot_position\": 940}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"941\", \"component\": \"PRO\", \"entity_position\": 17, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4687, \"uniprot_position\": 941}]", "covalent_connection_ids": "[]", "cutoff_angstrom": 5.0, "domain_id": "UP:O95696:PWWP1", "exact_pwwp_contact": true, "gene": "BRD1", "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion", "instance": { "alternate_locations": "[]", "auth_asym_ids": "[\"A\"]", "auth_seq_id": "1102", "ccd_id": "EDO", "chemical_id": "INCHIKEY:LYCAIKOWRPUZTN-UHFFFAOYSA-N", "component_context": "nonpolymer_component", "contacted_polymer_partners": "[{\"description\": \"Bromodomain-containing protein 1\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 125, \"uniprot_ids\": [\"O95696\"]}]", "covalent_connection_ids": "[]", "heavy_atom_row_count": 4, "ideal_CCD_SDF_is_source_pose": 0, "label_asym_id": "D", "label_seq_id": null, "ligand_instance_id": "PDB:4Z02:LIG:D:EDO:1102:.", "nearest_polypeptide_distance_angstrom": 2.9556, "nearest_polypeptide_label_asym_id": "A", "occupancy_max": 1.0, "occupancy_min": 1.0, "pdb_id": "4Z02", "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"936\", \"component\": \"LYS\", \"entity_position\": 12, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0613, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"937\", \"component\": \"CYS\", \"entity_position\": 13, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.5137, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"938\", \"component\": \"SER\", \"entity_position\": 14, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0908, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"939\", \"component\": \"GLY\", \"entity_position\": 15, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9556, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"940\", \"component\": \"TYR\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2042, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"941\", \"component\": \"PRO\", \"entity_position\": 17, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4687, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1024\", \"component\": \"ARG\", \"entity_position\": 100, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6813, \"uniprot_position\": null}]", "pose_kind": "deposited_source_coordinates", "reference_model": "1", "source_coordinate_file": "Structures/BRD1__HUMAN__O95696/Co-Crystals/4Z02/original.cif", "source_coordinate_sha256": "4845453d35b02dbb549d6634f82d209e4ec7a4b1c71ec02c869eea9e8bf3c2b9", "unique_heavy_atom_names": 4 }, "ligand_instance_id": "PDB:4Z02:LIG:D:EDO:1102:.", "ligand_label_asym_id": "D", "minimum_Pfam_distance_angstrom": 2.9556, "minimum_chain_distance_angstrom": 2.9556, "minimum_core_distance_angstrom": 2.9556, "multiple_contacting_mapped_chains": 0, "pdb_id": "4Z02", "protein_id": "UP:O95696", "protein_label_asym_id": "A", "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.", "role": "cryoprotectant/additive", "role_category": "incidental", "site_id": "PDB:4Z02:LIG:D:EDO:1102:.:SITE:UP:O95696:PWWP1:A", "source_coordinate_sha256": "4845453d35b02dbb549d6634f82d209e4ec7a4b1c71ec02c869eea9e8bf3c2b9" } ], "context_assay_count": 0, "context_measured_count": 0, "context_bound_count": 1, "context_pdb_count": 1, "context_negative_count": 0, "context_is_probe": false, "context_bioactivity_only": false, "context_kind": "PWWP-proximal structure", "science": { "studied_compound": false, "measured_count": 0, "structural_research_ligand": false, "research_pdb_count": 0, "other_component": true, "component_site_count": 1, "verification_queue": false, "positive_direct_binder": false, "reported_probe": false, "reported_control": false, "cellular_activity": false, "protein_degradation": false, "bioactivity_only": false, "research_site_count": 0, "unknown_site_count": 0, "annotation_roles": [ "components" ] }, "science_label": "Other PDB component ยท not a studied ligand", "science_profile": { "annotation_roles": [ "components" ], "cellular_activity": false, "chemical_id": "INCHIKEY:LYCAIKOWRPUZTN-UHFFFAOYSA-N", "compound_id": "INCHIKEY:LYCAIKOWRPUZTN-UHFFFAOYSA-N", "entity_kind": "chemical_identity", "identity_resolved": true, "measured_observation_count": 0, "name": "1,2-ETHANEDIOL", "other_pdb_component": true, "other_site_count": 139, "positive_direct_binder": false, "primary_view": "components", "protein_degradation": false, "reported_control": false, "reported_probe": false, "rule": "Independent source observations + per-site coordinate role, not universal pharmacology", "source_observation_ids": [], "source_site_ids": [ "PDB:9I7F:LIG:G:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:9I7E:LIG:C:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:9EXW:LIG:D:EDO:402:.:SITE:UP:O96028:PWWP1:A", "PDB:9EXX:LIG:F:EDO:401:.:SITE:UP:O96028:PWWP1:A", "PDB:9EXX:LIG:G:EDO:402:.:SITE:UP:O96028:PWWP1:A", "PDB:9EXW:LIG:C:EDO:401:.:SITE:UP:O96028:PWWP1:A", "PDB:7HHF:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHI:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HH2:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:9G96:LIG:C:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HH8:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HG7:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HG2:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHR:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHO:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGV:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGG:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHN:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HH3:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGQ:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HH5:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHQ:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HH1:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGR:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHC:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGI:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHP:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HG5:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGM:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:9G91:LIG:C:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGH:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HH9:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGB:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGX:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHD:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HG0:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGN:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGO:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HG4:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HG8:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGL:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGA:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HG1:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HH6:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HH0:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGP:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHA:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHM:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHH:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HH4:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGC:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGT:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HH7:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGW:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGK:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHL:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHB:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHG:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGF:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGD:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGY:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHJ:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGU:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHK:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HHE:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HG3:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HG6:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HG9:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGS:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGE:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGJ:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:9I7F:LIG:H:EDO:102:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGZ:LIG:F:EDO:103:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:9EXX:LIG:C:EDO:401:.:SITE:UP:O96028:PWWP1:A", "PDB:9T2F:LIG:B:EDO:501:.:SITE:UP:Q9ULU4:PWWP1:A", "PDB:7HH8:LIG:I:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HH5:LIG:I:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HGZ:LIG:I:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:7HH2:LIG:H:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:9I7I:LIG:F:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:A", "PDB:4Z02:LIG:D:EDO:1102:.:SITE:UP:O95696:PWWP1:A", "PDB:7HH2:LIG:H:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:B", "PDB:9I7E:LIG:D:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:B", "PDB:9I7A:LIG:C:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:B", "PDB:7HH5:LIG:I:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:B", "PDB:7HGZ:LIG:I:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:B", "PDB:7HH8:LIG:I:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:B", "PDB:7HGP:LIG:I:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:B", "PDB:9I7I:LIG:F:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:B", "PDB:9S83:LIG:C:EDO:101:.:SITE:UP:O75475:PWWP1:B", "PDB:9I7E:LIG:E:EDO:102:.:SITE:UP:Q7Z4V5:PWWP1:B", "PDB:9EXX:LIG:H:EDO:403:.:SITE:UP:O96028:PWWP1:B", "PDB:9EXW:LIG:D:EDO:402:.:SITE:UP:O96028:PWWP1:B", "PDB:9EXX:LIG:G:EDO:402:.:SITE:UP:O96028:PWWP1:B", "PDB:9EXX:LIG:F:EDO:401:.:SITE:UP:O96028:PWWP1:B", "PDB:9EXW:LIG:C:EDO:401:.:SITE:UP:O96028:PWWP1:B", "PDB:7HGY:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HG7:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HH8:LIG:L:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HH7:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGD:LIG:L:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HG2:LIG:L:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGU:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HG8:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HHN:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HHJ:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HHO:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGE:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HH1:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGK:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HG1:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HHP:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGA:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HH6:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HHH:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGS:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HH0:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGH:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HG0:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGB:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:9I7I:LIG:I:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HG4:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGC:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGQ:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HHG:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGO:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGF:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HHR:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HHF:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGW:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGZ:LIG:L:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HG6:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HHD:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HH3:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGP:LIG:L:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HG3:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HHI:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:7HGG:LIG:K:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:C", "PDB:9I7F:LIG:I:EDO:101:.:SITE:UP:Q7Z4V5:PWWP1:E" ], "structural_research_ligand": false, "structural_research_site_count": 0, "studied_compound": false, "total_observation_count": 0, "uncertain_site_count": 0, "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.", "verification_queue": false, "verification_status": "source_scoped_mixed" }, "science_site_roles": { "PDB:4Z02:LIG:D:EDO:1102:.:SITE:UP:O95696:PWWP1:A": { "ccd_url": "https://www.rcsb.org/ligand/EDO", "chemical_id": "INCHIKEY:LYCAIKOWRPUZTN-UHFFFAOYSA-N", "compound_id": "INCHIKEY:LYCAIKOWRPUZTN-UHFFFAOYSA-N", "contact_class": "native_annotation_core_contact", "coordinate_sha256": "4845453d35b02dbb549d6634f82d209e4ec7a4b1c71ec02c869eea9e8bf3c2b9", "domain_id": "UP:O95696:PWWP1", "exact_pwwp_contact": true, "ligand_instance_id": "PDB:4Z02:LIG:D:EDO:1102:.", "observed_other_component": true, "pdb_id": "4Z02", "protein_id": "UP:O95696", "role_code": "cryoprotectant", "role_group": "other_component", "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope", "site_id": "PDB:4Z02:LIG:D:EDO:1102:.:SITE:UP:O95696:PWWP1:A", "source_role": "cryoprotectant/additive", "source_url": "https://www.rcsb.org/structure/4Z02", "structural_research_ligand": false, "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.", "verification_status": "phase5_derived_deposited_geometry" } }, "science_assay_roles": {}, "example": null, "matched_observations": [], "matched_assay_count": 0 } ] }