data_F3S # _chem_comp.id F3S _chem_comp.name "FE3-S4 CLUSTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe3 S4" _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 2026-07-31 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces FS3 _chem_comp.formula_weight 295.795 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F3S _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 1FXD _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 F3S FE1 FE1 FE ? 0 N N N N N N 9.970 0.183 2.543 9.946 0.144 2.541 FE1 F3S 1 F3S FE3 FE3 FE ? 0 N N N N N N 8.234 0.467 4.591 8.246 0.434 4.507 FE3 F3S 2 F3S FE4 FE4 FE ? 0 N N N N N N 7.501 -1.030 2.358 7.578 -0.955 2.396 FE4 F3S 3 F3S S1 S1 S -2 1 N N N N N N 9.574 2.048 3.697 9.574 2.090 3.671 S1 F3S 4 F3S S2 S2 S -2 1 N N N N N N 8.567 0.118 0.689 8.634 0.126 0.687 S2 F3S 5 F3S S3 S3 S -2 1 N N N N N N 9.167 -1.539 3.882 9.191 -1.537 3.886 S3 F3S 6 F3S S4 S4 S -2 1 N N N N N N 6.287 0.494 3.416 6.221 0.537 3.462 S4 F3S 7 # 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 F3S FE1 S1 SING N N 1 Y N F3S FE1 S2 SING N N 2 Y N F3S FE1 S3 SING N N 3 Y N F3S FE3 S1 SING N N 4 Y N F3S FE3 S3 SING N N 5 Y N F3S FE3 S4 SING N N 6 Y N F3S FE4 S2 SING N N 7 Y N F3S FE4 S3 SING N N 8 Y N F3S FE4 S4 SING N N 9 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 F3S InChI InChI 1.06 InChI=1S/3Fe.4S F3S InChIKey InChI 1.06 FCXHZBQOKRZXKS-UHFFFAOYSA-N F3S SMILES_CANONICAL CACTVS 3.385 "S1[Fe]S[Fe]2S[Fe]1S2" F3S SMILES CACTVS 3.385 "S1[Fe]S[Fe]2S[Fe]1S2" F3S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "S1[Fe]2S[Fe]3[S]2[Fe]1S3" F3S SMILES "OpenEye OEToolkits" 2.0.7 "S1[Fe]2S[Fe]3[S]2[Fe]1S3" # 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 F3S FE1 4 tetrahedron tetrahedral TET FindGeo 4U9H 1 F3S FE1 4 tetrahedral tetrahedral TET MetalCoord 4U9H 2 F3S FE3 4 tetrahedron tetrahedral TET FindGeo 4U9H 2 F3S FE3 4 tetrahedral tetrahedral TET MetalCoord 4U9H 3 F3S FE4 4 tetrahedron tetrahedral TET FindGeo 4U9H 3 F3S FE4 4 tetrahedral tetrahedral TET MetalCoord 4U9H # 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 F3S FE1 "@TET{Fe,S,S,S,S}" MetalCoord 4U9H 2 2 F3S FE3 "@TET{Fe,S,S,S,S}" MetalCoord 4U9H 3 3 F3S FE4 "@TET{Fe,S,S,S,S}" MetalCoord 4U9H 4 3 F3S FE4 "@TET{Fe,O,S,S,S}" MetalCoord 4JYE 5 3 F3S FE4 "@TET{Fe,C,S,S,S}" MetalCoord 9LB0 # 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 F3S CYS None "Metal coordination" "Any position" FE1 SG ? ? "Amino-acid side chain" 2 F3S CYS None "Metal coordination" "Any position" FE3 SG ? ? "Amino-acid side chain" 3 F3S CYS None "Metal coordination" "Any position" FE4 SG ? ? "Amino-acid side chain" 4 F3S ILE None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 5 F3S ILE None "Metal coordination" "Any position" FE3 N ? ? "Amino-acid backbone" 6 F3S ILE None "Metal coordination" "Any position" FE4 O ? ? "Amino-acid backbone" 7 F3S LYS None "Metal coordination" "Any position" FE4 O ? ? "Amino-acid backbone" 8 F3S MET None "Metal coordination" "Any position" FE3 N ? ? "Amino-acid backbone" 9 F3S THR None "Metal coordination" "Any position" FE4 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 F3S "Create component" 1999-07-08 RCSB F3S "Other modification" 2018-05-30 RCSB F3S "Modify descriptor" 2023-09-23 RCSB F3S "Other modification" 2026-07-17 RCSB F3S "Other modification" 2026-07-31 RCSB #