data_FSX # _chem_comp.id FSX _chem_comp.name "BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS(CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe4 O3 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FE4-S3-O3 CLUSTER" _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2000-06-21 _chem_comp.pdbx_modified_date 2026-07-31 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 367.573 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FSX _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 1E3D _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 FSX FE1 FE1 FE ? 0 N N N N N N 37.597 44.042 8.894 37.565 44.058 9.011 FE1 FSX 1 FSX FE2 FE2 FE ? 0 N N N N N N 40.310 45.104 7.647 40.246 45.057 7.703 FE2 FSX 2 FSX FE3 FE3 FE ? 0 N N N N N N 38.895 42.599 10.778 38.906 42.620 10.598 FE3 FSX 3 FSX FE4 FE4 FE ? 0 N N N N N N 40.275 42.102 8.457 40.321 42.037 8.588 FE4 FSX 4 FSX O1 O1 O -2 1 N N N N N N 40.899 45.505 9.649 40.854 45.568 9.240 O1 FSX 5 FSX S2 S2 S -2 1 N N N N N N 38.148 44.671 10.943 38.180 44.708 11.156 S2 FSX 6 FSX S3 S3 S -2 1 N N N N N N 38.014 41.788 8.844 38.010 41.800 8.682 S3 FSX 7 FSX S4 S4 S -2 1 N N N N N N 41.108 42.616 10.439 41.180 42.503 10.697 S4 FSX 8 FSX O24 O24 O -2 1 N N N N N N 40.604 43.365 7.157 40.774 43.440 7.391 O24 FSX 9 FSX O12 O12 O -2 1 N N N N N N 38.454 45.026 7.606 38.518 45.092 7.733 O12 FSX 10 # 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 FSX FE1 FE3 SING N N 1 Y N FSX FE1 S2 SING N N 2 Y N FSX FE1 S3 SING N N 3 Y N FSX FE1 O12 SING N N 4 Y N FSX FE2 O1 SING N N 5 Y N FSX FE2 O24 SING N N 6 Y N FSX FE2 O12 SING N N 7 Y N FSX FE3 FE4 SING N N 8 Y N FSX FE3 S2 SING N N 9 Y N FSX FE3 S3 SING N N 10 Y N FSX FE3 S4 SING N N 11 Y N FSX FE4 S3 SING N N 12 Y N FSX FE4 S4 SING N N 13 Y N FSX FE4 O24 SING N N 14 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 FSX InChI InChI 1.06 InChI=1S/4Fe.H2O.2O.3S/h;;;;1H2;;;;;/q;;;+1;;;;;;/p-1 FSX InChIKey InChI 1.06 BIOGFUMNBIDAOG-UHFFFAOYSA-M FSX SMILES_CANONICAL CACTVS 3.385 "O.O1[Fe]O[Fe]2S[Fe]S[Fe]1S2" FSX SMILES CACTVS 3.385 "O.O1[Fe]O[Fe]2S[Fe]S[Fe]1S2" FSX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O][Fe]1O[Fe]23S[Fe]245[S]3[Fe]4(O1)S5" FSX SMILES "OpenEye OEToolkits" 2.0.7 "[O][Fe]1O[Fe]23S[Fe]245[S]3[Fe]4(O1)S5" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FSX _pdbx_chem_comp_synonyms.name "FE4-S3-O3 CLUSTER" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # 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 FSX FE1 4 tetrahedral tetrahedral TET MetalCoord 3ZE6 1 FSX FE1 4 tetrahedron tetrahedral TET FindGeo 1E3D 2 FSX FE2 4 tetrahedron tetrahedral TET FindGeo 3ZE9 2 FSX FE2 4 tetrahedral tetrahedral TET MetalCoord 3ZE9 3 FSX FE2 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 3ZE6 4 FSX FE3 4 tetrahedron tetrahedral TET FindGeo 3ZE9 4 FSX FE3 4 tetrahedral tetrahedral TET MetalCoord 3ZE9 5 FSX FE4 4 tetrahedral tetrahedral TET MetalCoord 3ZE9 5 FSX FE4 4 tetrahedron tetrahedral TET FindGeo 1E3D 6 FSX FE4 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 2WPN # 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 FSX FE1 "@TET{Fe,O,S,S,S}" MetalCoord 3ZE6 2 2 FSX FE2 "@TET{Fe,O,S,S,S}" MetalCoord 3ZE9 3 3 FSX FE2 "@TPY{Fe,O,O,O,O}" MetalCoord 3ZE6 4 4 FSX FE3 "@TET{Fe,S,S,S,S}" MetalCoord 3ZE9 5 5 FSX FE4 "@TET{Fe,O,S,S,S}" MetalCoord 3ZE9 6 6 FSX FE4 "@TPY{Fe,S,S,S,O}" MetalCoord 2WPN # 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 FSX CSS None "Metal coordination" "Any position" FE1 SD ? ? "Amino-acid side chain" 2 FSX CSS None "Metal coordination" "Any position" FE2 SD ? ? "Amino-acid side chain" 3 FSX CYS None "Metal coordination" "Any position" FE1 SG ? ? "Amino-acid side chain" 4 FSX CYS None "Metal coordination" "Any position" FE2 SG ? ? "Amino-acid side chain" 5 FSX CYS None "Metal coordination" "Any position" FE3 SG ? ? "Amino-acid side chain" 6 FSX CYS None "Metal coordination" "Any position" FE4 SG ? ? "Amino-acid side chain" 7 FSX GLU None "Metal coordination" "Any position" FE1 OE2 ? ? "Amino-acid side chain" 8 FSX GLU None "Metal coordination" "Any position" FE2 OE2 ? ? "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 FSX "Modify synonyms" 2021-03-01 PDBE FSX "Modify descriptor" 2023-09-23 RCSB FSX "Other modification" 2026-07-17 RCSB FSX "Other modification" 2026-07-31 RCSB #