data_FSO # _chem_comp.id FSO _chem_comp.name "IRON/SULFUR/OXYGEN HYBRID CLUSTER" _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 ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2000-05-04 _chem_comp.pdbx_modified_date 2026-09-01 _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 FSO _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 1E1D _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 FSO FE5 FE5 FE ? 0 N N N N N N 53.874 30.062 12.877 54.005 30.090 13.064 FE5 FSO 1 FSO FE6 FE6 FE ? 0 N N N N N N 53.397 27.397 12.998 53.406 27.488 13.218 FE6 FSO 2 FSO FE7 FE7 FE ? 0 N N N N N N 53.547 30.967 16.502 53.575 30.996 16.525 FE7 FSO 3 FSO FE8 FE8 FE ? 0 N N R N N N 51.508 29.051 14.731 51.399 28.592 14.712 FE8 FSO 4 FSO S5 S5 S -2 1 N N N N N N 55.341 28.432 13.043 55.513 28.405 13.615 S5 FSO 5 FSO S6 S6 S -2 1 N N S N N N 52.044 29.029 12.210 51.966 29.128 12.485 S6 FSO 6 FSO S7 S7 S -2 1 N N N N N N 49.620 30.607 14.306 49.968 30.392 14.689 S7 FSO 7 FSO O8 O8 O -2 1 N N N N N N 52.770 27.288 14.869 52.678 26.924 14.799 O8 FSO 8 FSO O9 O9 O -2 1 N N N N N N 52.021 29.534 16.642 52.398 29.421 16.220 O9 FSO 9 FSO O10 O10 O -2 1 N N N N N N 53.482 30.722 14.811 53.763 31.237 14.559 O10 FSO 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 FSO FE5 S5 SING N N 1 Y N FSO FE5 S6 SING N N 2 Y N FSO FE5 O10 SING N N 3 Y N FSO FE6 S5 SING N N 4 Y N FSO FE6 S6 SING N N 5 Y N FSO FE6 O8 SING N N 6 Y N FSO FE7 O9 SING N N 7 Y N FSO FE7 O10 SING N N 8 Y N FSO FE8 S6 SING N N 9 Y N FSO FE8 S7 SING N N 10 Y N FSO FE8 O8 SING N N 11 Y N FSO FE8 O9 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 FSO InChI InChI 1.06 InChI=1S/4Fe.3O.3S/q;;;;;;;;-1;+1 FSO InChIKey InChI 1.06 JQPFOUXUGPAEOB-UHFFFAOYSA-N FSO SMILES_CANONICAL CACTVS 3.385 "[S-][Fe@@]12O[Fe]O[Fe]3S[Fe](O1)[S@@+]23" FSO SMILES CACTVS 3.385 "[S-][Fe]12O[Fe]O[Fe]3S[Fe](O1)[S+]23" FSO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O1[Fe]O[Fe]2(O[Fe]3[S@@+]2[Fe]1S3)[S-]" FSO SMILES "OpenEye OEToolkits" 2.0.7 "O1[Fe]O[Fe]2(O[Fe]3[S+]2[Fe]1S3)[S-]" # 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 FSO FE5 4 tetrahedron tetrahedral TET FindGeo 1GNL 1 FSO FE5 4 tetrahedral tetrahedral TET MetalCoord 1GNL 2 FSO FE6 4 tetrahedron tetrahedral TET FindGeo 1GNL 2 FSO FE6 4 tetrahedral tetrahedral TET MetalCoord 1GNL 3 FSO FE6 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 1GNL 4 FSO FE7 5 "square pyramid" "square pyramidal" SPY FindGeo 1E9V 4 FSO FE7 5 square-pyramid "square pyramidal" SQP MetalCoord 1E9V 5 FSO FE7 5 "trigonal bipyramid" "trigonal bipyramidal" TBP FindGeo 1GNL 5 FSO FE7 5 trigonal-bipyramid "trigonal bipyramidal" TBP MetalCoord 1GNL 6 FSO FE7 4 "trigonal bipyramid with a vacancy (axial)" "trigonal pyramidal" BVA FindGeo 1GN9 6 FSO FE7 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 1GN9 7 FSO FE8 6 octahedral octahedral OCT MetalCoord 1E2U 8 FSO FE8 5 "trigonal bipyramid" "trigonal bipyramidal" TBP FindGeo 1GNL 8 FSO FE8 5 trigonal-bipyramid "trigonal bipyramidal" TBP MetalCoord 1GNL # 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 FSO FE5 "@TET{Fe,O,S,S,S}" MetalCoord 1GNL 2 2 FSO FE6 "@TET{Fe,O,S,S,S}" MetalCoord 1GNL 3 3 FSO FE6 "@TPY{Fe,S,S,S,O}" MetalCoord 1GNL 4 4 FSO FE7 "@SQP{Fe,N,O,O,O,S}" MetalCoord 1E9V 5 5 FSO FE7 "@TBP{Fe,N,O,S,O,O}" MetalCoord 1GNL 6 6 FSO FE7 "@TPY{Fe,N,O,S,O}" MetalCoord 1GN9 7 7 FSO FE8 "@OCT{Fe,O,O,O,S,O,S}" MetalCoord 1E2U 8 8 FSO FE8 "@TBP{Fe,O,O,S,O,S}" MetalCoord 1GNL # 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 FSO CSS None "Metal coordination" "Any position" FE8 SD ? ? "Amino-acid side chain" 2 FSO CYS None "Metal coordination" "Any position" FE5 SG ? ? "Amino-acid side chain" 3 FSO CYS None "Metal coordination" "Any position" FE6 SG ? ? "Amino-acid side chain" 4 FSO CYS None "Metal coordination" "Any position" FE7 SG ? ? "Amino-acid side chain" 5 FSO CYS None "Metal coordination" "Any position" FE8 SG ? ? "Amino-acid side chain" 6 FSO GLU None "Metal coordination" "Any position" FE7 OE2 ? ? "Amino-acid side chain" 7 FSO GLU None "Metal coordination" "Any position" FE8 OE2 ? ? "Amino-acid side chain" 8 FSO GLU None "Metal coordination" "Any position" FE8 OE1 ? ? "Amino-acid side chain" 9 FSO HIS None "Metal coordination" "Any position" FE7 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 FSO "Create component" 2000-05-04 PDBE FSO "Initial release" 2000-06-21 RCSB FSO "Other modification" 2008-10-14 PDBE FSO "Other modification" 2020-11-09 PDBE FSO "Modify charge" 2020-11-09 PDBE FSO "Modify descriptor" 2023-09-23 RCSB FSO "Other modification" 2026-07-17 RCSB FSO "Other modification" 2026-07-31 RCSB FSO "Other modification" 2026-09-01 RCSB #