data_CUA # _chem_comp.id CUA _chem_comp.name "DINUCLEAR COPPER ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula Cu2 _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-09-16 _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 127.092 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CUA _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 2CUA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 CUA CU1 CU1 CU ? 0 N N N N N N 3.251 14.825 31.624 3.251 14.825 31.624 CU1 CUA 1 CUA CU2 CU2 CU ? 0 N N N N N N 1.399 16.426 32.144 1.399 16.426 32.144 CU2 CUA 2 # _chem_comp_bond.comp_id CUA _chem_comp_bond.atom_id_1 CU1 _chem_comp_bond.atom_id_2 CU2 _chem_comp_bond.value_order SING _chem_comp_bond.pdbx_aromatic_flag N _chem_comp_bond.pdbx_stereo_config N _chem_comp_bond.pdbx_ordinal 1 _chem_comp_bond.pdbx_metal_coordination_flag Y _chem_comp_bond.pdbx_metal_pi_flag 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 CUA SMILES ACDLabs 10.04 "[Cu][Cu]" CUA SMILES_CANONICAL CACTVS 3.341 "[Cu][Cu]" CUA SMILES CACTVS 3.341 "[Cu][Cu]" CUA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Cu][Cu]" CUA SMILES "OpenEye OEToolkits" 1.5.0 "[Cu][Cu]" CUA InChI InChI 1.03 InChI=1S/2Cu CUA InChIKey InChI 1.03 ALKZAGKDWUSJED-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier CUA "SYSTEMATIC NAME" ACDLabs 10.04 "dicopper(Cu-Cu)" CUA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cupriocopper # 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 1 CUA CU1 4 tetrahedron tetrahedral TET FindGeo 1 CUA CU1 4 tetrahedral tetrahedral TET MetalCoord 2 CUA CU1 3 trigonal-planar "trigonal planar" TPL MetalCoord 2 CUA CU1 3 "trigonal plane" "trigonal planar" TRI FindGeo 3 CUA CU1 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 3 CUA CU1 4 "trigonal bipyramid with a vacancy (axial)" "trigonal pyramidal" BVA FindGeo 4 CUA CU2 2 "trigonal plane with a vacancy" bent TRV FindGeo 4 CUA CU2 2 bent bent BEN MetalCoord 5 CUA CU2 4 tetrahedral tetrahedral TET MetalCoord 5 CUA CU2 4 tetrahedron tetrahedral TET FindGeo 6 CUA CU2 4 "trigonal bipyramid with a vacancy (axial)" "trigonal pyramidal" BVA FindGeo 6 CUA CU2 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord # 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 1 1 CUA CU1 "@TET{Cu,N,S,S,S}" MetalCoord 2 1 CUA CU1 "@TET{Cu,O,S,S,S}" MetalCoord 3 1 CUA CU1 "@TET{Cu,N,O,S,S}" MetalCoord 4 1 CUA CU1 "@TET{Cu,C,S,S,S}" MetalCoord 5 2 CUA CU1 "@TPL{Cu,S,S,S}" MetalCoord 6 2 CUA CU1 "@TPL{Cu,N,S,S}" MetalCoord 7 3 CUA CU1 "@TPY{Cu,N,S,S,O}" MetalCoord 8 3 CUA CU1 "@TPY{Cu,C,S,S,O}" MetalCoord 9 3 CUA CU1 "@TPY{Cu,O,S,S,N}" MetalCoord 10 3 CUA CU1 "@TPY{Cu,S,S,S,N}" MetalCoord 11 4 CUA CU2 "@BEN{Cu,O,S}" MetalCoord 12 4 CUA CU2 "@BEN{Cu,N,N}" MetalCoord 13 4 CUA CU2 "@BEN{Cu,C,S}" MetalCoord 14 5 CUA CU2 "@TET{Cu,N,O,S,S}" MetalCoord 15 5 CUA CU2 "@TET{Cu,N,S,S,S}" MetalCoord 16 6 CUA CU2 "@TPY{Cu,N,S,S,O}" MetalCoord 17 6 CUA CU2 "@TPY{Cu,C,S,S,O}" MetalCoord 18 6 CUA CU2 "@TPY{Cu,N,S,S,S}" MetalCoord # 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 CUA CYS None "Metal coordination" "Any position" CU1 SG ? ? "Amino-acid side chain" 2 CUA CYS None "Metal coordination" "Any position" CU1 O ? ? "Amino-acid backbone" 3 CUA CYS None "Metal coordination" "Any position" CU2 SG ? ? "Amino-acid side chain" 4 CUA GLN None "Metal coordination" "Any position" CU1 O ? ? "Amino-acid backbone" 5 CUA GLN None "Metal coordination" "Any position" CU2 O ? ? "Amino-acid backbone" 6 CUA GLU None "Metal coordination" "Any position" CU1 OE2 ? ? "Amino-acid side chain" 7 CUA GLU None "Metal coordination" "Any position" CU1 O ? ? "Amino-acid backbone" 8 CUA GLU None "Metal coordination" "Any position" CU2 O ? ? "Amino-acid backbone" 9 CUA GLU None "Metal coordination" "Any position" CU2 N ? ? "Amino-acid backbone" 10 CUA HIS None "Metal coordination" "Any position" CU1 ND1 ? ? "Amino-acid side chain" 11 CUA HIS None "Metal coordination" "Any position" CU1 N ? ? "Amino-acid backbone" 12 CUA HIS None "Metal coordination" "Any position" CU1 NE2 ? ? "Amino-acid side chain" 13 CUA HIS None "Metal coordination" "Any position" CU2 ND1 ? ? "Amino-acid side chain" 14 CUA HIS None "Metal coordination" "Any position" CU2 N ? ? "Amino-acid backbone" 15 CUA HIS None "Metal coordination" "Any position" CU2 NE2 ? ? "Amino-acid side chain" 16 CUA MET None "Metal coordination" "Any position" CU1 SD ? ? "Amino-acid side chain" 17 CUA MET None "Metal coordination" "Any position" CU2 SD ? ? "Amino-acid side chain" 18 CUA TRP None "Metal coordination" "Any position" CU1 O ? ? "Amino-acid backbone" 19 CUA TRP None "Metal coordination" "Any position" CU2 O ? ? "Amino-acid backbone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CUA "Create component" 1999-07-08 EBI CUA "Modify descriptor" 2011-06-04 RCSB CUA "Other modification" 2026-07-17 RCSB CUA "Other modification" 2026-07-31 RCSB CUA "Other modification" 2026-09-03 RCSB CUA "Other modification" 2026-09-16 RCSB #