{
  "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": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
    "protein": "",
    "domain": "",
    "bound": "",
    "pdb": "",
    "identity": "",
    "role": "",
    "method": "",
    "endpoint": "",
    "relation": "",
    "potency_min": "",
    "potency_max": "",
    "source": "",
    "year": "",
    "organism": "",
    "construct": "",
    "status": "",
    "missing": "",
    "scope": "all_components",
    "view": "gallery",
    "sort": ""
  },
  "compounds": [
    {
      "aliases": [
        "4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "5C6S",
        "6G3T",
        "9KN9",
        "9KNA",
        "9KNB"
      ],
      "bound_structure_count": 5,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 5,
        "calculated_HBD": 2,
        "calculated_TPSA": 81.08,
        "calculated_formula": "C8H18N2O4S",
        "calculated_logP": -1.5159,
        "calculated_molecular_weight": 238.309,
        "computed_inchikey": "JKMHFZQWWAIEOD-UHFFFAOYSA-N",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "8916f792153f11a918bc-dark.svg",
          "light": "8916f792153f11a918bc-light.svg"
        },
        "rdkit_version": "2025.09.3",
        "status": "verified_smiles_full_inchikey_match"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:O96028:PWWP1",
        "UP:P55201:PWWP1",
        "UP:Q9BZ95:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "BRPF1",
        "NSD2",
        "NSD3"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID"
        ],
        "ccd_ids": [
          "EPE"
        ],
        "ccd_names": "[\"4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
        "connectivity_block": "JKMHFZQWWAIEOD",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"EPE\": 0}",
        "formulae": "[\"C8 H18 N2 O4 S\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "JKMHFZQWWAIEOD-UHFFFAOYSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "C1CN(CCN1CCO)CCS(=O)(=O)O",
        "primary_name": "4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"EPE\": \"C1CN(CCN1CCO)CCS(=O)(=O)O\"}",
        "source_metadata_sha256": "{\"EPE\": \"5abe89c1e0d5b6c4a06bde934560d8df2d75c8b5d47f32a79fbcd68d998bf45f\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/EPE"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 5,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:O96028",
        "UP:P55201",
        "UP:Q9BZ95"
      ],
      "relationships": [],
      "relevant": false,
      "search_text": "4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid inchikey:jkmhfzqwwaieod-uhfffaoysa-n 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid brpf1 nsd2 nsd3 up:o96028:pwwp1 up:p55201:pwwp1 up:q9bz95:pwwp1 5c6s 6g3t 9kn9 9kna 9knb {\"aliases\":[\"4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid\"],\"ccd_ids\":[\"epe\"],\"ccd_names\":\"[\\\"4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:jkmhfzqwwaieod-uhfffaoysa-n\",\"connectivity_block\":\"jkmhfzqwwaieod\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"epe\\\": 0}\",\"formulae\":\"[\\\"c8 h18 n2 o4 s\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"jkmhfzqwwaieod-uhfffaoysa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c1cn(ccn1cco)ccs(=o)(=o)o\",\"primary_name\":\"4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"epe\\\": \\\"c1cn(ccn1cco)ccs(=o)(=o)o\\\"}\",\"source_metadata_sha256\":\"{\\\"epe\\\": \\\"5abe89c1e0d5b6c4a06bde934560d8df2d75c8b5d47f32a79fbcd68d998bf45f\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/epe\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/EPE"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1092\", \"component\": \"LYS\", \"entity_position\": 15, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6352, \"uniprot_position\": 1092}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1093\", \"component\": \"CYS\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8489, \"uniprot_position\": 1093}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1094\", \"component\": \"ARG\", \"entity_position\": 17, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3192, \"uniprot_position\": 1094}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1095\", \"component\": \"GLY\", \"entity_position\": 18, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2751, \"uniprot_position\": 1095}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1096\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2044, \"uniprot_position\": 1096}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1161\", \"component\": \"LYS\", \"entity_position\": 84, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.9676, \"uniprot_position\": 1161}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1180\", \"component\": \"ARG\", \"entity_position\": 103, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.7689, \"uniprot_position\": 1180}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "EPE",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1092\", \"component\": \"LYS\", \"entity_position\": 15, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6352, \"uniprot_position\": 1092}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1093\", \"component\": \"CYS\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8489, \"uniprot_position\": 1093}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1094\", \"component\": \"ARG\", \"entity_position\": 17, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3192, \"uniprot_position\": 1094}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1095\", \"component\": \"GLY\", \"entity_position\": 18, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2751, \"uniprot_position\": 1095}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1096\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2044, \"uniprot_position\": 1096}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1161\", \"component\": \"LYS\", \"entity_position\": 84, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.9676, \"uniprot_position\": 1161}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1180\", \"component\": \"ARG\", \"entity_position\": 103, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.7689, \"uniprot_position\": 1180}]",
          "chain_id": "PDB:5C6S:CHAIN:A:UP:P55201",
          "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1092\", \"component\": \"LYS\", \"entity_position\": 15, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6352, \"uniprot_position\": 1092}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1093\", \"component\": \"CYS\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8489, \"uniprot_position\": 1093}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1094\", \"component\": \"ARG\", \"entity_position\": 17, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3192, \"uniprot_position\": 1094}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1095\", \"component\": \"GLY\", \"entity_position\": 18, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2751, \"uniprot_position\": 1095}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1096\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2044, \"uniprot_position\": 1096}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1161\", \"component\": \"LYS\", \"entity_position\": 84, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.9676, \"uniprot_position\": 1161}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:P55201:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "BRPF1",
          "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": "1303",
            "ccd_id": "EPE",
            "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Peregrin\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 130, \"uniprot_ids\": [\"P55201\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 7,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "D",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:5C6S:LIG:D:EPE:1303:.",
            "nearest_polypeptide_distance_angstrom": 2.6352,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "5C6S",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1092\", \"component\": \"LYS\", \"entity_position\": 15, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6352, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1093\", \"component\": \"CYS\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8489, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1094\", \"component\": \"ARG\", \"entity_position\": 17, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3192, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1095\", \"component\": \"GLY\", \"entity_position\": 18, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2751, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1096\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2044, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1161\", \"component\": \"LYS\", \"entity_position\": 84, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.9676, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"1180\", \"component\": \"ARG\", \"entity_position\": 103, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.7689, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/BRPF1__HUMAN__P55201/Co-Crystals/5C6S/original.cif",
            "source_coordinate_sha256": "11177c1e1dd3c3da1e8f13cd9027a2c09ee81fb4d06a757069aaa72655dded76",
            "unique_heavy_atom_names": 7
          },
          "ligand_instance_id": "PDB:5C6S:LIG:D:EPE:1303:.",
          "ligand_label_asym_id": "D",
          "minimum_Pfam_distance_angstrom": 2.6352,
          "minimum_chain_distance_angstrom": 2.6352,
          "minimum_core_distance_angstrom": 2.6352,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "5C6S",
          "protein_id": "UP:P55201",
          "protein_label_asym_id": "A",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "buffer/additive",
          "role_category": "incidental",
          "site_id": "PDB:5C6S:LIG:D:EPE:1303:.:SITE:UP:P55201:PWWP1:A",
          "source_coordinate_sha256": "11177c1e1dd3c3da1e8f13cd9027a2c09ee81fb4d06a757069aaa72655dded76"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"281\", \"component\": \"TYR\", \"entity_position\": 36, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3584, \"uniprot_position\": 281}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"284\", \"component\": \"TRP\", \"entity_position\": 39, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2804, \"uniprot_position\": 284}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"312\", \"component\": \"PHE\", \"entity_position\": 67, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3789, \"uniprot_position\": 312}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"313\", \"component\": \"PHE\", \"entity_position\": 68, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.8323, \"uniprot_position\": 313}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"314\", \"component\": \"SER\", \"entity_position\": 69, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3667, \"uniprot_position\": 314}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"316\", \"component\": \"GLN\", \"entity_position\": 71, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8851, \"uniprot_position\": 316}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"318\", \"component\": \"GLU\", \"entity_position\": 73, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9234, \"uniprot_position\": 318}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"361\", \"component\": \"PRO\", \"entity_position\": 116, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4615, \"uniprot_position\": 361}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"363\", \"component\": \"ARG\", \"entity_position\": 118, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3902, \"uniprot_position\": 363}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"364\", \"component\": \"GLU\", \"entity_position\": 119, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8604, \"uniprot_position\": 364}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"367\", \"component\": \"GLN\", \"entity_position\": 122, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7711, \"uniprot_position\": 367}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "EPE",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"281\", \"component\": \"TYR\", \"entity_position\": 36, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3584, \"uniprot_position\": 281}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"284\", \"component\": \"TRP\", \"entity_position\": 39, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2804, \"uniprot_position\": 284}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"312\", \"component\": \"PHE\", \"entity_position\": 67, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3789, \"uniprot_position\": 312}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"313\", \"component\": \"PHE\", \"entity_position\": 68, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.8323, \"uniprot_position\": 313}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"314\", \"component\": \"SER\", \"entity_position\": 69, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3667, \"uniprot_position\": 314}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"316\", \"component\": \"GLN\", \"entity_position\": 71, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8851, \"uniprot_position\": 316}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"318\", \"component\": \"GLU\", \"entity_position\": 73, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9234, \"uniprot_position\": 318}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"361\", \"component\": \"PRO\", \"entity_position\": 116, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4615, \"uniprot_position\": 361}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"363\", \"component\": \"ARG\", \"entity_position\": 118, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3902, \"uniprot_position\": 363}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"364\", \"component\": \"GLU\", \"entity_position\": 119, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8604, \"uniprot_position\": 364}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"367\", \"component\": \"GLN\", \"entity_position\": 122, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7711, \"uniprot_position\": 367}]",
          "chain_id": "PDB:6G3T:CHAIN:A:UP:Q9BZ95",
          "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 2,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"281\", \"component\": \"TYR\", \"entity_position\": 36, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3584, \"uniprot_position\": 281}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"284\", \"component\": \"TRP\", \"entity_position\": 39, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2804, \"uniprot_position\": 284}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"312\", \"component\": \"PHE\", \"entity_position\": 67, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3789, \"uniprot_position\": 312}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"313\", \"component\": \"PHE\", \"entity_position\": 68, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.8323, \"uniprot_position\": 313}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"314\", \"component\": \"SER\", \"entity_position\": 69, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3667, \"uniprot_position\": 314}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"316\", \"component\": \"GLN\", \"entity_position\": 71, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8851, \"uniprot_position\": 316}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"318\", \"component\": \"GLU\", \"entity_position\": 73, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9234, \"uniprot_position\": 318}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9BZ95:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "NSD3",
          "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": "401",
            "ccd_id": "EPE",
            "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Histone-lysine N-methyltransferase NSD3\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 153, \"uniprot_ids\": [\"Q9BZ95\"]}, {\"description\": \"Histone-lysine N-methyltransferase NSD3\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 153, \"uniprot_ids\": [\"Q9BZ95\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 15,
            "ideal_CCD_SDF_is_source_pose": 0,
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          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "buffer/additive",
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          "ligand_instance_id": "PDB:6G3T:LIG:F:EPE:401:.",
          "ligand_label_asym_id": "F",
          "minimum_Pfam_distance_angstrom": 2.8947,
          "minimum_chain_distance_angstrom": 2.8947,
          "minimum_core_distance_angstrom": 2.8947,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "6G3T",
          "protein_id": "UP:Q9BZ95",
          "protein_label_asym_id": "B",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "buffer/additive",
          "role_category": "incidental",
          "site_id": "PDB:6G3T:LIG:F:EPE:401:.:SITE:UP:Q9BZ95:PWWP1:B",
          "source_coordinate_sha256": "bcb9eefd74501eef94395c8084b387e431f9bd9bff20e41b2999992d42af23c5"
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          "biochemical_activity_inferred": 0,
          "ccd_id": "EPE",
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          "chain_id": "PDB:6G3T:CHAIN:C:UP:Q9BZ95",
          "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
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          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9BZ95:PWWP1",
          "exact_pwwp_contact": true,
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            "alternate_locations": "[]",
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            "ccd_id": "EPE",
            "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
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            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 15,
            "ideal_CCD_SDF_is_source_pose": 0,
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            "label_seq_id": null,
            "ligand_instance_id": "PDB:6G3T:LIG:G:EPE:401:.",
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            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "6G3T",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"266\", \"component\": \"VAL\", \"entity_position\": 21, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8126, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"298\", \"component\": \"THR\", \"entity_position\": 53, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5944, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"299\", \"component\": \"LYS\", \"entity_position\": 54, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5976, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"300\", \"component\": \"ILE\", \"entity_position\": 55, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5326, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"306\", \"component\": \"ARG\", \"entity_position\": 61, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.8092, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"281\", \"component\": \"TYR\", \"entity_position\": 36, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.5322, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"284\", \"component\": \"TRP\", \"entity_position\": 39, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.1708, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"312\", \"component\": \"PHE\", \"entity_position\": 67, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.6556, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"313\", \"component\": \"PHE\", \"entity_position\": 68, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.8515, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"314\", \"component\": \"SER\", \"entity_position\": 69, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 2.6935, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"316\", \"component\": \"GLN\", \"entity_position\": 71, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.255, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"317\", \"component\": \"PRO\", \"entity_position\": 72, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.6821, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"318\", \"component\": \"GLU\", \"entity_position\": 73, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 2.9039, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"361\", \"component\": \"PRO\", \"entity_position\": 116, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.0139, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"363\", \"component\": \"ARG\", \"entity_position\": 118, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.3407, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"364\", \"component\": \"GLU\", \"entity_position\": 119, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.883, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"367\", \"component\": \"GLN\", \"entity_position\": 122, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.7365, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/NSD3__HUMAN__Q9BZ95/APO/6G3T/original.cif",
            "source_coordinate_sha256": "bcb9eefd74501eef94395c8084b387e431f9bd9bff20e41b2999992d42af23c5",
            "unique_heavy_atom_names": 15
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          "ligand_instance_id": "PDB:6G3T:LIG:G:EPE:401:.",
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          "minimum_Pfam_distance_angstrom": 2.8092,
          "minimum_chain_distance_angstrom": 2.8092,
          "minimum_core_distance_angstrom": 2.8092,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "6G3T",
          "protein_id": "UP:Q9BZ95",
          "protein_label_asym_id": "C",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "buffer/additive",
          "role_category": "incidental",
          "site_id": "PDB:6G3T:LIG:G:EPE:401:.:SITE:UP:Q9BZ95:PWWP1:C",
          "source_coordinate_sha256": "bcb9eefd74501eef94395c8084b387e431f9bd9bff20e41b2999992d42af23c5"
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        {
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          "biochemical_activity_inferred": 0,
          "ccd_id": "EPE",
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          "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
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          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9BZ95:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "NSD3",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"D\"]",
            "auth_seq_id": "401",
            "ccd_id": "EPE",
            "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Histone-lysine N-methyltransferase NSD3\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"C\", \"sequence_length\": 153, \"uniprot_ids\": [\"Q9BZ95\"]}, {\"description\": \"Histone-lysine N-methyltransferase NSD3\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"D\", \"sequence_length\": 153, \"uniprot_ids\": [\"Q9BZ95\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 15,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "G",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:6G3T:LIG:G:EPE:401:.",
            "nearest_polypeptide_distance_angstrom": 2.6935,
            "nearest_polypeptide_label_asym_id": "D",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "6G3T",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"266\", \"component\": \"VAL\", \"entity_position\": 21, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8126, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"298\", \"component\": \"THR\", \"entity_position\": 53, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5944, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"299\", \"component\": \"LYS\", \"entity_position\": 54, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5976, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"300\", \"component\": \"ILE\", \"entity_position\": 55, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5326, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"306\", \"component\": \"ARG\", \"entity_position\": 61, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.8092, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"281\", \"component\": \"TYR\", \"entity_position\": 36, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.5322, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"284\", \"component\": \"TRP\", \"entity_position\": 39, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.1708, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"312\", \"component\": \"PHE\", \"entity_position\": 67, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.6556, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"313\", \"component\": \"PHE\", \"entity_position\": 68, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.8515, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"314\", \"component\": \"SER\", \"entity_position\": 69, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 2.6935, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"316\", \"component\": \"GLN\", \"entity_position\": 71, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.255, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"317\", \"component\": \"PRO\", \"entity_position\": 72, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.6821, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"318\", \"component\": \"GLU\", \"entity_position\": 73, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 2.9039, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"361\", \"component\": \"PRO\", \"entity_position\": 116, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.0139, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"363\", \"component\": \"ARG\", \"entity_position\": 118, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.3407, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"364\", \"component\": \"GLU\", \"entity_position\": 119, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.883, \"uniprot_position\": null}, {\"auth_asym_id\": \"D\", \"auth_seq_id\": \"367\", \"component\": \"GLN\", \"entity_position\": 122, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.7365, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/NSD3__HUMAN__Q9BZ95/APO/6G3T/original.cif",
            "source_coordinate_sha256": "bcb9eefd74501eef94395c8084b387e431f9bd9bff20e41b2999992d42af23c5",
            "unique_heavy_atom_names": 15
          },
          "ligand_instance_id": "PDB:6G3T:LIG:G:EPE:401:.",
          "ligand_label_asym_id": "G",
          "minimum_Pfam_distance_angstrom": 2.6935,
          "minimum_chain_distance_angstrom": 2.6935,
          "minimum_core_distance_angstrom": 2.6935,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "6G3T",
          "protein_id": "UP:Q9BZ95",
          "protein_label_asym_id": "D",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "buffer/additive",
          "role_category": "incidental",
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          "pdb_id": "9KN9",
          "protein_id": "UP:O96028",
          "protein_label_asym_id": "B",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "buffer/additive",
          "role_category": "incidental",
          "site_id": "PDB:9KN9:LIG:E:EPE:403:.:SITE:UP:O96028:PWWP1:B",
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        {
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          "role": "buffer/additive",
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          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"A\"]",
            "auth_seq_id": "501",
            "ccd_id": "EPE",
            "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Histone-lysine N-methyltransferase NSD2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 133, \"uniprot_ids\": [\"O96028\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 15,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "B",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:9KNB:LIG:B:EPE:501:.",
            "nearest_polypeptide_distance_angstrom": 2.9305,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "9KNB",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 14, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2981, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 17, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4802, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"236\", \"component\": \"TRP\", \"entity_position\": 20, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5959, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3721, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 54, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5624, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 56, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9305, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"273\", \"component\": \"ARG\", \"entity_position\": 57, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1309, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 58, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4306, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"318\", \"component\": \"LEU\", \"entity_position\": 102, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4056, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"321\", \"component\": \"GLN\", \"entity_position\": 105, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2512, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/NSD2__HUMAN__O96028/Co-Crystals/9KNB/original.cif",
            "source_coordinate_sha256": "7077f887135785974d1978ce67a4a1880b3fe422a584fcac87433458a1a301a1",
            "unique_heavy_atom_names": 15
          },
          "ligand_instance_id": "PDB:9KNB:LIG:B:EPE:501:.",
          "ligand_label_asym_id": "B",
          "minimum_Pfam_distance_angstrom": 2.9305,
          "minimum_chain_distance_angstrom": 2.9305,
          "minimum_core_distance_angstrom": 2.9305,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "9KNB",
          "protein_id": "UP:O96028",
          "protein_label_asym_id": "A",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "buffer/additive",
          "role_category": "incidental",
          "site_id": "PDB:9KNB:LIG:B:EPE:501:.:SITE:UP:O96028:PWWP1:A",
          "source_coordinate_sha256": "7077f887135785974d1978ce67a4a1880b3fe422a584fcac87433458a1a301a1"
        }
      ],
      "context_assay_count": 0,
      "context_measured_count": 0,
      "context_bound_count": 5,
      "context_pdb_count": 5,
      "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": 11,
        "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 · not a studied ligand",
      "science_profile": {
        "annotation_roles": [
          "components"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
        "compound_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID",
        "other_pdb_component": true,
        "other_site_count": 11,
        "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:5C6S:LIG:D:EPE:1303:.:SITE:UP:P55201:PWWP1:A",
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        ],
        "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:5C6S:LIG:D:EPE:1303:.:SITE:UP:P55201:PWWP1:A": {
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          "source_role": "buffer/additive",
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          "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"
        },
        "PDB:6G3T:LIG:E:EPE:401:.:SITE:UP:Q9BZ95:PWWP1:A": {
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          "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"
        },
        "PDB:6G3T:LIG:E:EPE:401:.:SITE:UP:Q9BZ95:PWWP1:B": {
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          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
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          "source_role": "buffer/additive",
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          "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"
        },
        "PDB:6G3T:LIG:F:EPE:401:.:SITE:UP:Q9BZ95:PWWP1:B": {
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          "contact_class": "native_annotation_core_contact",
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          "domain_id": "UP:Q9BZ95:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6G3T:LIG:F:EPE:401:.",
          "observed_other_component": true,
          "pdb_id": "6G3T",
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          "role_code": "buffer_component",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:6G3T:LIG:F:EPE:401:.:SITE:UP:Q9BZ95:PWWP1:B",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/6G3T",
          "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"
        },
        "PDB:6G3T:LIG:G:EPE:401:.:SITE:UP:Q9BZ95:PWWP1:C": {
          "ccd_url": "https://www.rcsb.org/ligand/EPE",
          "chemical_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:JKMHFZQWWAIEOD-UHFFFAOYSA-N",
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          "domain_id": "UP:Q9BZ95:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6G3T:LIG:G:EPE:401:.",
          "observed_other_component": true,
          "pdb_id": "6G3T",
          "protein_id": "UP:Q9BZ95",
          "role_code": "buffer_component",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:6G3T:LIG:G:EPE:401:.:SITE:UP:Q9BZ95:PWWP1:C",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/6G3T",
          "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"
        },
        "PDB:6G3T:LIG:G:EPE:401:.:SITE:UP:Q9BZ95:PWWP1:D": {
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          "exact_pwwp_contact": true,
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          "pdb_id": "6G3T",
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          "source_role": "buffer/additive",
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          "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"
        },
        "PDB:9KN9:LIG:E:EPE:403:.:SITE:UP:O96028:PWWP1:A": {
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          "ligand_instance_id": "PDB:9KN9:LIG:E:EPE:403:.",
          "observed_other_component": true,
          "pdb_id": "9KN9",
          "protein_id": "UP:O96028",
          "role_code": "buffer_component",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
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          "source_role": "buffer/additive",
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          "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"
        },
        "PDB:9KN9:LIG:E:EPE:403:.:SITE:UP:O96028:PWWP1:B": {
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          "pdb_id": "9KN9",
          "protein_id": "UP:O96028",
          "role_code": "buffer_component",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:9KN9:LIG:E:EPE:403:.:SITE:UP:O96028:PWWP1:B",
          "source_role": "buffer/additive",
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          "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"
        },
        "PDB:9KNA:LIG:L:EPE:404:.:SITE:UP:O96028:PWWP1:A": {
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          "protein_id": "UP:O96028",
          "role_code": "buffer_component",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:9KNA:LIG:L:EPE:404:.:SITE:UP:O96028:PWWP1:A",
          "source_role": "buffer/additive",
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          "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"
        },
        "PDB:9KNA:LIG:L:EPE:404:.:SITE:UP:O96028:PWWP1:B": {
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          "protein_id": "UP:O96028",
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          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
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          "source_role": "buffer/additive",
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          "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"
        },
        "PDB:9KNB:LIG:B:EPE:501:.:SITE:UP:O96028:PWWP1:A": {
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          "site_id": "PDB:9KNB:LIG:B:EPE:501:.:SITE:UP:O96028:PWWP1:A",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/9KNB",
          "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
    }
  ]
}