data_0KA # _chem_comp.id 0KA _chem_comp.name "SILVER/IRON/SULFUR CLUSTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Ag Fe3 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2012-01-31 _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 403.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0KA _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 4DHV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _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 0KA AG1 AG1 AG 1 0 N N N N N N -7.224 -8.739 13.628 -7.059 -8.510 13.751 AG1 0KA 1 0KA FE1 FE1 FE ? 0 N N N N N N -7.751 -5.975 14.986 -7.711 -5.985 15.038 FE1 0KA 2 0KA FE2 FE2 FE ? 0 N N N N N N -5.332 -6.095 13.955 -5.361 -6.156 13.912 FE2 0KA 3 0KA FE3 FE3 FE ? 0 N N N N N N -7.524 -5.986 12.408 -7.505 -5.952 12.437 FE3 0KA 4 0KA S1 S1 S -2 1 N N N N N N -9.120 -7.026 13.781 -9.143 -7.041 13.602 S1 0KA 5 0KA S2 S2 S -2 1 N N N N N N -6.675 -4.314 13.764 -6.728 -4.331 13.828 S2 0KA 6 0KA S3 S3 S -2 1 N N N N N N -5.639 -7.082 12.045 -5.707 -7.284 11.965 S3 0KA 7 0KA S4 S4 S -2 1 N N N N N N -6.031 -7.348 15.700 -6.012 -7.335 15.761 S4 0KA 8 # 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 0KA S3 FE3 SING N N 1 Y N 0KA S3 AG1 SING N N 2 Y N 0KA S3 FE2 SING N N 3 Y N 0KA FE3 S2 SING N N 4 Y N 0KA FE3 S1 SING N N 5 Y N 0KA AG1 S1 SING N N 6 Y N 0KA AG1 S4 SING N N 7 Y N 0KA S2 FE2 SING N N 8 Y N 0KA S2 FE1 SING N N 9 Y N 0KA FE2 S4 SING N N 10 Y N 0KA FE1 S4 SING N N 11 Y N 0KA S1 FE1 SING N N 12 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 0KA InChI InChI 1.03 InChI=1S/Ag.3Fe.4S 0KA InChIKey InChI 1.03 FVQUTMRPEYETPT-UHFFFAOYSA-N 0KA SMILES_CANONICAL CACTVS 3.385 "S1[Fe]S[Fe]1.S2[Fe]S[Ag]2" 0KA SMILES CACTVS 3.385 "S1[Fe]S[Fe]1.S2[Fe]S[Ag]2" 0KA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Ag]45" 0KA SMILES "OpenEye OEToolkits" 1.9.2 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Ag]45" # 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 0KA AG1 4 tetrahedral tetrahedral TET MetalCoord 4DHV 2 0KA FE1 4 tetrahedron tetrahedral TET FindGeo 4DHV 2 0KA FE1 4 tetrahedral tetrahedral TET MetalCoord 4DHV 3 0KA FE2 4 tetrahedron tetrahedral TET FindGeo 4DHV 3 0KA FE2 4 tetrahedral tetrahedral TET MetalCoord 4DHV 4 0KA FE3 4 tetrahedron tetrahedral TET FindGeo 4DHV 4 0KA FE3 4 tetrahedral tetrahedral TET MetalCoord 4DHV # 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 0KA AG1 "@TET{Ag,S,S,S,S}" MetalCoord 4DHV 2 2 0KA FE1 "@TET{Fe,S,S,S,S}" MetalCoord 4DHV 3 3 0KA FE2 "@TET{Fe,S,S,S,S}" MetalCoord 4DHV 4 4 0KA FE3 "@TET{Fe,S,S,S,S}" MetalCoord 4DHV # 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 0KA CYS None "Metal coordination" "Any position" AG1 SG ? ? "Amino-acid side chain" 2 0KA CYS None "Metal coordination" "Any position" FE1 SG ? ? "Amino-acid side chain" 3 0KA CYS None "Metal coordination" "Any position" FE2 SG ? ? "Amino-acid side chain" 4 0KA CYS None "Metal coordination" "Any position" FE3 SG ? ? "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 0KA "Create component" 2012-01-31 RCSB 0KA "Other modification" 2012-03-22 RCSB 0KA "Other modification" 2012-03-29 RCSB 0KA "Other modification" 2012-04-16 RCSB 0KA "Initial release" 2013-01-11 RCSB 0KA "Modify descriptor" 2014-09-05 RCSB 0KA "Other modification" 2026-07-17 RCSB 0KA "Other modification" 2026-07-31 RCSB #