{
  "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:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
    "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": [
        "5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "9Q7U"
      ],
      "bound_structure_count": 0,
      "category": "Deposited component / association",
      "chemical_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
      "classifications": [],
      "compound_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 10,
        "calculated_HBD": 5,
        "calculated_TPSA": 184.25,
        "calculated_formula": "C14H21N6O5S+",
        "calculated_logP": -2.1539,
        "calculated_molecular_weight": 385.426,
        "computed_inchikey": "ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "760b02d39af5547875dc-dark.svg",
          "light": "760b02d39af5547875dc-light.svg"
        },
        "rdkit_version": "2025.09.3",
        "status": "verified_smiles_full_inchikey_match"
      },
      "development_status": "Not independently curated",
      "domain_ids": [],
      "entity_kind": "chemical_identity",
      "genes": [],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine"
        ],
        "ccd_ids": [
          "SAO"
        ],
        "ccd_names": "[\"5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
        "connectivity_block": "ZJUKTBDSGOFHSH",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"SAO\": 1}",
        "formulae": "[\"C14 H21 N6 O5 S\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)[NH3+])O)O)N",
        "primary_name": "5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"SAO\": \"c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)[NH3+])O)O)N\"}",
        "source_metadata_sha256": "{\"SAO\": \"e87761015b32c91dac4f9726f7bf0c880adf2a84c0809c7ece1579bc98d544ad\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/SAO"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [],
      "relationships": [],
      "relevant": false,
      "search_text": "5'-s-[(3s)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine inchikey:zjuktbdsgofhsh-wfmpwkqpsa-o 5'-s-[(3s)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine 9q7u {\"aliases\":[\"5'-s-[(3s)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine\"],\"ccd_ids\":[\"sao\"],\"ccd_names\":\"[\\\"5'-s-[(3s)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:zjuktbdsgofhsh-wfmpwkqpsa-o\",\"connectivity_block\":\"zjuktbdsgofhsh\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"sao\\\": 1}\",\"formulae\":\"[\\\"c14 h21 n6 o5 s\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"zjuktbdsgofhsh-wfmpwkqpsa-o\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c1nc(c2c(n1)n(cn2)[c@h]3[c@@h]([c@@h]([c@h](o3)cscc[c@@h](c(=o)o)[nh3+])o)o)n\",\"primary_name\":\"5'-s-[(3s)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"sao\\\": \\\"c1nc(c2c(n1)n(cn2)[c@h]3[c@@h]([c@@h]([c@h](o3)cscc[c@@h](c(=o)o)[nh3+])o)o)n\\\"}\",\"source_metadata_sha256\":\"{\\\"sao\\\": \\\"e87761015b32c91dac4f9726f7bf0c880adf2a84c0809c7ece1579bc98d544ad\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/sao\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/SAO"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "SAO",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"K\", \"auth_seq_id\": \"639\", \"component\": \"LEU\", \"entity_position\": 416, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 4.9488, \"uniprot_position\": 639}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"640\", \"component\": \"PHE\", \"entity_position\": 417, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 2.8351, \"uniprot_position\": 640}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"641\", \"component\": \"ASP\", \"entity_position\": 418, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 3.6102, \"uniprot_position\": 641}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"642\", \"component\": \"GLY\", \"entity_position\": 419, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 2.7186, \"uniprot_position\": 642}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"643\", \"component\": \"ILE\", \"entity_position\": 420, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 3.2757, \"uniprot_position\": 643}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"644\", \"component\": \"ALA\", \"entity_position\": 421, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 4.4854, \"uniprot_position\": 644}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"645\", \"component\": \"THR\", \"entity_position\": 422, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 2.535, \"uniprot_position\": 645}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"663\", \"component\": \"SER\", \"entity_position\": 440, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 3.2348, \"uniprot_position\": 663}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"664\", \"component\": \"GLU\", \"entity_position\": 441, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 3.2226, \"uniprot_position\": 664}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"665\", \"component\": \"VAL\", \"entity_position\": 442, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 3.1351, \"uniprot_position\": 665}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"666\", \"component\": \"CYS\", \"entity_position\": 443, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 4.3302, \"uniprot_position\": 666}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"684\", \"component\": \"VAL\", \"entity_position\": 461, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 4.9221, \"uniprot_position\": 684}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"685\", \"component\": \"GLY\", \"entity_position\": 462, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 3.7741, \"uniprot_position\": 685}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"686\", \"component\": \"ASP\", \"entity_position\": 463, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 2.7759, \"uniprot_position\": 686}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"687\", \"component\": \"VAL\", \"entity_position\": 464, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 3.8712, \"uniprot_position\": 687}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"688\", \"component\": \"ARG\", \"entity_position\": 465, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 3.229, \"uniprot_position\": 688}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"707\", \"component\": \"GLY\", \"entity_position\": 484, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 3.2617, \"uniprot_position\": 707}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"708\", \"component\": \"SER\", \"entity_position\": 485, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 4.4973, \"uniprot_position\": 708}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"709\", \"component\": \"PRO\", \"entity_position\": 486, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 3.9256, \"uniprot_position\": 709}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"730\", \"component\": \"LEU\", \"entity_position\": 507, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 4.2882, \"uniprot_position\": 730}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"891\", \"component\": \"ARG\", \"entity_position\": 668, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 3.0204, \"uniprot_position\": 891}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"892\", \"component\": \"SER\", \"entity_position\": 669, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 3.4424, \"uniprot_position\": 892}, {\"auth_asym_id\": \"K\", \"auth_seq_id\": \"893\", \"component\": \"TRP\", \"entity_position\": 670, \"label_asym_id\": \"M\", \"minimum_distance_angstrom\": 2.959, \"uniprot_position\": 893}]",
          "chain_id": "PDB:9Q7U:CHAIN:M:UP:Q9Y6K1",
          "chemical_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
          "contact_class": "noncore_contact_in_multidomain_chain",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "exact_pwwp_contact": false,
          "gene": "DNMT3A",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"K\"]",
            "auth_seq_id": "1004",
            "ccd_id": "SAO",
            "chemical_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"DNA (cytosine-5)-methyltransferase 3A\", \"entity_id\": \"8\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"M\", \"sequence_length\": 689, \"uniprot_ids\": [\"Q9Y6K1\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 26,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "U",
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            "ligand_instance_id": "PDB:9Q7U:LIG:U:SAO:1004:.",
            "nearest_polypeptide_distance_angstrom": 2.535,
            "nearest_polypeptide_label_asym_id": "M",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "9Q7U",
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            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/DNMT3A__HUMAN__Q9Y6K1/Complexes/9Q7U/original.cif",
            "source_coordinate_sha256": "e8f7de9a7c7e8109006bbd9c0469dcb24477a0e1094314ce07d9f1383e4feebc",
            "unique_heavy_atom_names": 26
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          "ligand_label_asym_id": "U",
          "minimum_Pfam_distance_angstrom": 24.371,
          "minimum_chain_distance_angstrom": 2.535,
          "minimum_core_distance_angstrom": 35.036,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "9Q7U",
          "protein_id": "UP:Q9Y6K1",
          "protein_label_asym_id": "M",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "biological cofactor",
          "role_category": "cofactor",
          "site_id": "PDB:9Q7U:LIG:U:SAO:1004:.:SITE:UP:Q9Y6K1:PWWP1:M",
          "source_coordinate_sha256": "e8f7de9a7c7e8109006bbd9c0469dcb24477a0e1094314ce07d9f1383e4feebc"
        },
        {
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          "biochemical_activity_inferred": 0,
          "ccd_id": "SAO",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"L\", \"auth_seq_id\": \"640\", \"component\": \"PHE\", \"entity_position\": 417, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.6967, \"uniprot_position\": 640}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"641\", \"component\": \"ASP\", \"entity_position\": 418, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.9012, \"uniprot_position\": 641}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"642\", \"component\": \"GLY\", \"entity_position\": 419, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.4144, \"uniprot_position\": 642}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"643\", \"component\": \"ILE\", \"entity_position\": 420, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.9702, \"uniprot_position\": 643}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"644\", \"component\": \"ALA\", \"entity_position\": 421, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.3755, \"uniprot_position\": 644}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"645\", \"component\": \"THR\", \"entity_position\": 422, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.553, \"uniprot_position\": 645}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"663\", \"component\": \"SER\", \"entity_position\": 440, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.1359, \"uniprot_position\": 663}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"664\", \"component\": \"GLU\", \"entity_position\": 441, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.4802, \"uniprot_position\": 664}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"665\", \"component\": \"VAL\", \"entity_position\": 442, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.0643, \"uniprot_position\": 665}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"666\", \"component\": \"CYS\", \"entity_position\": 443, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.0152, \"uniprot_position\": 666}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"669\", \"component\": \"SER\", \"entity_position\": 446, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.9461, \"uniprot_position\": 669}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"684\", \"component\": \"VAL\", \"entity_position\": 461, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 4.8271, \"uniprot_position\": 684}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"685\", \"component\": \"GLY\", \"entity_position\": 462, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.1196, \"uniprot_position\": 685}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"686\", \"component\": \"ASP\", \"entity_position\": 463, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.9448, \"uniprot_position\": 686}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"687\", \"component\": \"VAL\", \"entity_position\": 464, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.9224, \"uniprot_position\": 687}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"707\", \"component\": \"GLY\", \"entity_position\": 484, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.4837, \"uniprot_position\": 707}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"708\", \"component\": \"SER\", \"entity_position\": 485, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 4.9603, \"uniprot_position\": 708}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"709\", \"component\": \"PRO\", \"entity_position\": 486, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.679, \"uniprot_position\": 709}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"891\", \"component\": \"ARG\", \"entity_position\": 668, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 4.027, \"uniprot_position\": 891}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"892\", \"component\": \"SER\", \"entity_position\": 669, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 4.8885, \"uniprot_position\": 892}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"893\", \"component\": \"TRP\", \"entity_position\": 670, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.997, \"uniprot_position\": 893}]",
          "chain_id": "PDB:9Q7U:CHAIN:N:UP:Q9Y6K1",
          "chemical_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
          "contact_class": "noncore_contact_in_multidomain_chain",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "exact_pwwp_contact": false,
          "gene": "DNMT3A",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"L\"]",
            "auth_seq_id": "1004",
            "ccd_id": "SAO",
            "chemical_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"DNA (cytosine-5)-methyltransferase 3A\", \"entity_id\": \"8\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"N\", \"sequence_length\": 689, \"uniprot_ids\": [\"Q9Y6K1\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 26,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "Y",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:9Q7U:LIG:Y:SAO:1004:.",
            "nearest_polypeptide_distance_angstrom": 2.4802,
            "nearest_polypeptide_label_asym_id": "N",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "9Q7U",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"L\", \"auth_seq_id\": \"640\", \"component\": \"PHE\", \"entity_position\": 417, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.6967, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"641\", \"component\": \"ASP\", \"entity_position\": 418, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.9012, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"642\", \"component\": \"GLY\", \"entity_position\": 419, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.4144, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"643\", \"component\": \"ILE\", \"entity_position\": 420, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.9702, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"644\", \"component\": \"ALA\", \"entity_position\": 421, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.3755, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"645\", \"component\": \"THR\", \"entity_position\": 422, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.553, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"663\", \"component\": \"SER\", \"entity_position\": 440, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.1359, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"664\", \"component\": \"GLU\", \"entity_position\": 441, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.4802, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"665\", \"component\": \"VAL\", \"entity_position\": 442, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.0643, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"666\", \"component\": \"CYS\", \"entity_position\": 443, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.0152, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"669\", \"component\": \"SER\", \"entity_position\": 446, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.9461, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"684\", \"component\": \"VAL\", \"entity_position\": 461, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 4.8271, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"685\", \"component\": \"GLY\", \"entity_position\": 462, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.1196, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"686\", \"component\": \"ASP\", \"entity_position\": 463, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.9448, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"687\", \"component\": \"VAL\", \"entity_position\": 464, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.9224, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"707\", \"component\": \"GLY\", \"entity_position\": 484, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.4837, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"708\", \"component\": \"SER\", \"entity_position\": 485, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 4.9603, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"709\", \"component\": \"PRO\", \"entity_position\": 486, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 3.679, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"891\", \"component\": \"ARG\", \"entity_position\": 668, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 4.027, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"892\", \"component\": \"SER\", \"entity_position\": 669, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 4.8885, \"uniprot_position\": null}, {\"auth_asym_id\": \"L\", \"auth_seq_id\": \"893\", \"component\": \"TRP\", \"entity_position\": 670, \"label_asym_id\": \"N\", \"minimum_distance_angstrom\": 2.997, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/DNMT3A__HUMAN__Q9Y6K1/Complexes/9Q7U/original.cif",
            "source_coordinate_sha256": "e8f7de9a7c7e8109006bbd9c0469dcb24477a0e1094314ce07d9f1383e4feebc",
            "unique_heavy_atom_names": 26
          },
          "ligand_instance_id": "PDB:9Q7U:LIG:Y:SAO:1004:.",
          "ligand_label_asym_id": "Y",
          "minimum_Pfam_distance_angstrom": 52.6603,
          "minimum_chain_distance_angstrom": 2.4802,
          "minimum_core_distance_angstrom": 52.6603,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "9Q7U",
          "protein_id": "UP:Q9Y6K1",
          "protein_label_asym_id": "N",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "biological cofactor",
          "role_category": "cofactor",
          "site_id": "PDB:9Q7U:LIG:Y:SAO:1004:.:SITE:UP:Q9Y6K1:PWWP1:N",
          "source_coordinate_sha256": "e8f7de9a7c7e8109006bbd9c0469dcb24477a0e1094314ce07d9f1383e4feebc"
        }
      ],
      "context_assay_count": 0,
      "context_measured_count": 0,
      "context_bound_count": 0,
      "context_pdb_count": 1,
      "context_negative_count": 0,
      "context_is_probe": false,
      "context_bioactivity_only": false,
      "context_kind": "Association / verification pending",
      "science": {
        "studied_compound": false,
        "measured_count": 0,
        "structural_research_ligand": false,
        "research_pdb_count": 0,
        "other_component": true,
        "component_site_count": 2,
        "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:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
        "compound_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine",
        "other_pdb_component": true,
        "other_site_count": 2,
        "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:9Q7U:LIG:U:SAO:1004:.:SITE:UP:Q9Y6K1:PWWP1:M",
          "PDB:9Q7U:LIG:Y:SAO:1004:.:SITE:UP:Q9Y6K1:PWWP1:N"
        ],
        "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:9Q7U:LIG:U:SAO:1004:.:SITE:UP:Q9Y6K1:PWWP1:M": {
          "ccd_url": "https://www.rcsb.org/ligand/SAO",
          "chemical_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
          "compound_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
          "contact_class": "noncore_contact_in_multidomain_chain",
          "coordinate_sha256": "e8f7de9a7c7e8109006bbd9c0469dcb24477a0e1094314ce07d9f1383e4feebc",
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "exact_pwwp_contact": false,
          "ligand_instance_id": "PDB:9Q7U:LIG:U:SAO:1004:.",
          "observed_other_component": true,
          "pdb_id": "9Q7U",
          "protein_id": "UP:Q9Y6K1",
          "role_code": "non_pwwp_biological_cofactor",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:9Q7U:LIG:U:SAO:1004:.:SITE:UP:Q9Y6K1:PWWP1:M",
          "source_role": "biological cofactor",
          "source_url": "https://www.rcsb.org/structure/9Q7U",
          "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:9Q7U:LIG:Y:SAO:1004:.:SITE:UP:Q9Y6K1:PWWP1:N": {
          "ccd_url": "https://www.rcsb.org/ligand/SAO",
          "chemical_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
          "compound_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
          "contact_class": "noncore_contact_in_multidomain_chain",
          "coordinate_sha256": "e8f7de9a7c7e8109006bbd9c0469dcb24477a0e1094314ce07d9f1383e4feebc",
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "exact_pwwp_contact": false,
          "ligand_instance_id": "PDB:9Q7U:LIG:Y:SAO:1004:.",
          "observed_other_component": true,
          "pdb_id": "9Q7U",
          "protein_id": "UP:Q9Y6K1",
          "role_code": "non_pwwp_biological_cofactor",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:9Q7U:LIG:Y:SAO:1004:.:SITE:UP:Q9Y6K1:PWWP1:N",
          "source_role": "biological cofactor",
          "source_url": "https://www.rcsb.org/structure/9Q7U",
          "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
    }
  ]
}