data_CUZ # _chem_comp.id CUZ _chem_comp.name "(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Cu4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 1999-11-02 _chem_comp.pdbx_modified_date 2026-07-31 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 286.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QNI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal CUZ CU1 CU1 CU ? 0 N N N N N N 109.445 32.490 -5.787 109.823 32.490 -6.132 CU1 CUZ 1 CUZ CU2 CU2 CU ? 0 N N N N N N 112.056 34.438 -5.106 112.067 34.610 -5.167 CU2 CUZ 2 CUZ CU3 CU3 CU ? 0 N N N N N N 110.644 34.065 -8.097 110.626 35.016 -7.948 CU3 CUZ 3 CUZ CU4 CU4 CU ? 0 N N N N N N 108.226 33.930 -7.437 108.197 34.215 -7.294 CU4 CUZ 4 CUZ S1 S1 S -2 1 N N N N N N 109.822 34.742 -5.721 109.836 34.674 -5.869 S1 CUZ 5 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag CUZ CU1 S1 SING N N 1 Y N CUZ CU2 S1 SING N N 2 Y N CUZ CU3 S1 SING N N 3 Y N CUZ CU4 S1 SING N N 4 Y N # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CUZ InChI InChI 1.06 InChI=1S/4Cu.S CUZ InChIKey InChI 1.06 IGIWMDIIFLPFOP-UHFFFAOYSA-N CUZ SMILES_CANONICAL CACTVS 3.385 "[Cu][S]([Cu])([Cu])[Cu]" CUZ SMILES CACTVS 3.385 "[Cu][S]([Cu])([Cu])[Cu]" CUZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "S([Cu])([Cu])([Cu])[Cu]" CUZ SMILES "OpenEye OEToolkits" 3.1.0.0 "S([Cu])([Cu])([Cu])[Cu]" # _pdbx_chem_comp_identifier.comp_id CUZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 3.1.0.0 _pdbx_chem_comp_identifier.identifier "(tricuprio-$l^{4}-sulfanyl)copper" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 CUZ CU1 4 square-non-planar "square non-planar" SNP MetalCoord 7AQ0 2 CUZ CU1 3 "square plane with a vacancy" "t shape" SPV FindGeo 2IWF 2 CUZ CU1 3 t-shape "t shape" TSH MetalCoord 2IWF 3 CUZ CU1 3 "trigonal plane" "trigonal planar" TRI FindGeo 2IWK 3 CUZ CU1 3 trigonal-planar "trigonal planar" TPL MetalCoord 2IWK 4 CUZ CU2 2 "trigonal plane with a vacancy" bent TRV FindGeo 7AQ6 5 CUZ CU2 3 t-shape "t shape" TSH MetalCoord 7AQ6 5 CUZ CU2 3 "square plane with a vacancy" "t shape" SPV FindGeo 1FWX 6 CUZ CU2 4 tetrahedral tetrahedral TET MetalCoord 2IWK 6 CUZ CU2 4 tetrahedron tetrahedral TET FindGeo 2IWF 7 CUZ CU2 3 trigonal-planar "trigonal planar" TPL MetalCoord 7APY 7 CUZ CU2 3 "trigonal plane" "trigonal planar" TRI FindGeo 1QNI 8 CUZ CU3 3 "square plane with a vacancy" "t shape" SPV FindGeo 1QNI 8 CUZ CU3 3 t-shape "t shape" TSH MetalCoord 1QNI 9 CUZ CU3 3 "trigonal plane" "trigonal planar" TRI FindGeo 7AQ6 9 CUZ CU3 3 trigonal-planar "trigonal planar" TPL MetalCoord 7AQ6 10 CUZ CU4 3 "tetrahedron with a vacancy" pyramidal TEV FindGeo 7AQ4 10 CUZ CU4 3 pyramid pyramidal PYR MetalCoord 7AQ4 11 CUZ CU4 3 "square plane with a vacancy" "t shape" SPV FindGeo 1FWX 11 CUZ CU4 3 t-shape "t shape" TSH MetalCoord 1FWX 12 CUZ CU4 3 trigonal-planar "trigonal planar" TPL MetalCoord 7AQ6 12 CUZ CU4 3 "trigonal plane" "trigonal planar" TRI FindGeo 6RKZ # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 CUZ CU1 "@SNP{Cu,N,N,N,S}" MetalCoord 7AQ0 2 10 CUZ CU4 "@PYR{Cu,N,O,S}" MetalCoord 7AQ4 3 11 CUZ CU4 "@TSH{Cu,N,S,O}" MetalCoord 1FWX 4 11 CUZ CU4 "@TSH{Cu,N,S,N}" MetalCoord 2IWK 5 12 CUZ CU4 "@TPL{Cu,N,O,S}" MetalCoord 7AQ6 6 12 CUZ CU4 "@TPL{Cu,C,O,S}" MetalCoord 7AQ8 7 12 CUZ CU4 "@TPL{Cu,N,N,S}" MetalCoord 1QNI 8 2 CUZ CU1 "@TSH{Cu,N,S,N}" MetalCoord 2IWF 9 3 CUZ CU1 "@TPL{Cu,N,N,S}" MetalCoord 2IWK 10 3 CUZ CU1 "@TPL{Cu,N,O,S}" MetalCoord 1QNI 11 5 CUZ CU2 "@TSH{Cu,N,S,N}" MetalCoord 7AQ6 12 5 CUZ CU2 "@TSH{Cu,C,S,N}" MetalCoord 7AQ8 13 6 CUZ CU2 "@TET{Cu,I,N,N,S}" MetalCoord 2IWK 14 6 CUZ CU2 "@TET{Cu,N,N,O,S}" MetalCoord 2IWF 15 7 CUZ CU2 "@TPL{Cu,C,N,S}" MetalCoord 7APY 16 7 CUZ CU2 "@TPL{Cu,N,N,S}" MetalCoord 1QNI 17 8 CUZ CU3 "@TSH{Cu,N,S,O}" MetalCoord 1QNI 18 9 CUZ CU3 "@TPL{Cu,N,N,S}" MetalCoord 7AQ6 19 9 CUZ CU3 "@TPL{Cu,I,N,S}" MetalCoord 2IWK 20 9 CUZ CU3 "@TPL{Cu,C,N,S}" MetalCoord 7AQ4 # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 CUZ HIS None "Metal coordination" "Any position" CU1 NE2 ? ? "Amino-acid side chain" 2 CUZ HIS None "Metal coordination" "Any position" CU1 ND1 ? ? "Amino-acid side chain" 3 CUZ HIS None "Metal coordination" "Any position" CU2 NE2 ? ? "Amino-acid side chain" 4 CUZ HIS None "Metal coordination" "Any position" CU2 ND1 ? ? "Amino-acid side chain" 5 CUZ HIS None "Metal coordination" "Any position" CU3 NE2 ? ? "Amino-acid side chain" 6 CUZ HIS None "Metal coordination" "Any position" CU3 ND1 ? ? "Amino-acid side chain" 7 CUZ HIS None "Metal coordination" "Any position" CU4 ND1 ? ? "Amino-acid side chain" 8 CUZ HIS None "Metal coordination" "Any position" CU4 NE2 ? ? "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CUZ "Create component" 1999-11-02 EBI CUZ "Modify descriptor" 2011-06-04 RCSB CUZ "Other modification" 2026-07-08 RCSB CUZ "Other modification" 2026-07-17 RCSB CUZ "Other modification" 2026-07-31 RCSB #