data_FS5 # _chem_comp.id FS5 _chem_comp.name "IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe8 S13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PENTASULFIDE-LINKED IRON CUBANES" _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2013-03-21 _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 863.605 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FS5 _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 4JC0 _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 FS5 S8 S8 S -2 1 N N N N N N 10.129 -2.289 -10.682 3.241 2.890 2.280 S8 FS5 1 FS5 FE6 FE6 FE ? 0 N N N N N N 8.957 -1.086 -12.085 1.222 3.799 1.722 FE6 FS5 2 FS5 FE7 FE7 FE ? 0 N N N N N N 10.884 -2.731 -12.718 3.064 3.060 0.010 FE7 FS5 3 FS5 S6 S6 S -2 1 N N N N N N 9.386 -1.888 -14.104 1.416 4.584 -0.401 S6 FS5 4 FS5 FE8 FE8 FE ? 0 N N N N N N 11.469 -0.631 -11.149 1.847 1.274 1.475 FE8 FS5 5 FS5 S7 S7 S -2 1 N N N N N N 12.577 -1.368 -12.902 2.301 1.055 -0.740 S7 FS5 6 FS5 FE5 FE5 FE ? 0 N N N N N N 10.916 -0.318 -13.826 0.547 2.485 -0.441 FE5 FS5 7 FS5 S5 S5 S -2 1 N N N N N N 10.090 0.767 -12.082 -0.280 2.081 1.649 S5 FS5 8 FS5 FE4 FE4 FE ? 0 N N N N N N 17.360 -1.150 -5.292 -2.706 1.284 -1.631 FE4 FS5 9 FS5 S4 S4 S -2 1 N N N N N N 15.205 -1.245 -5.165 -3.755 0.972 0.371 S4 FS5 10 FS5 FE9 FE9 FE ? 0 N N N N N N 16.073 -1.556 -3.206 -5.273 1.559 -1.231 FE9 FS5 11 FS5 FE2 FE2 FE ? 0 N N N N N N 15.933 0.651 -4.376 -3.579 3.202 -0.088 FE2 FS5 12 FS5 S2 S2 S -2 1 N N N N N N 15.985 0.389 -2.178 -5.531 3.813 -1.099 S2 FS5 13 FS5 S1 S1 S -2 1 N N N N N N 18.205 -2.127 -3.463 -4.303 1.131 -3.252 S1 FS5 14 FS5 S3 S3 S -2 1 N N N N N N 17.976 0.902 -5.046 -1.940 3.432 -1.646 S3 FS5 15 FS5 FE1 FE1 FE ? 0 N N N N N N 17.983 0.024 -3.061 -3.974 3.316 -2.676 FE1 FS5 16 FS5 S13 S13 S -1 1 N N N N N N 17.938 -1.711 -7.283 -1.031 -0.214 -1.949 S13 FS5 17 FS5 S12 S12 S 0 1 N N N N N N 16.409 -2.888 -7.927 -1.236 -1.747 -0.639 S12 FS5 18 FS5 S11 S11 S 0 1 N N N N N N 15.190 -2.274 -9.442 0.625 -2.217 0.072 S11 FS5 19 FS5 S10 S10 S 0 1 N N N N N N 14.484 -0.334 -9.444 0.586 -1.952 2.101 S10 FS5 20 FS5 S9 S9 S -1 1 N N N N N N 12.473 0.036 -9.351 2.101 -0.697 2.592 S9 FS5 21 # 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 FS5 S8 FE6 SING N N 1 Y N FS5 S8 FE7 SING N N 2 Y N FS5 S8 FE8 SING N N 3 Y N FS5 FE6 S6 SING N N 4 Y N FS5 FE6 S5 SING N N 5 Y N FS5 FE7 S6 SING N N 6 Y N FS5 FE7 S7 SING N N 7 Y N FS5 S6 FE5 SING N N 8 Y N FS5 FE8 S7 SING N N 9 Y N FS5 FE8 S5 SING N N 10 Y N FS5 FE8 S9 SING N N 11 Y N FS5 S7 FE5 SING N N 12 Y N FS5 FE5 S5 SING N N 13 Y N FS5 FE4 S4 SING N N 14 Y N FS5 FE4 S1 SING N N 15 Y N FS5 FE4 S3 SING N N 16 Y N FS5 FE4 S13 SING N N 17 Y N FS5 S4 FE9 SING N N 18 Y N FS5 S4 FE2 SING N N 19 Y N FS5 FE9 S2 SING N N 20 Y N FS5 FE9 S1 SING N N 21 Y N FS5 FE2 S2 SING N N 22 Y N FS5 FE2 S3 SING N N 23 Y N FS5 S2 FE1 SING N N 24 Y N FS5 S1 FE1 SING N N 25 Y N FS5 S3 FE1 SING N N 26 Y N FS5 S13 S12 SING N N 27 N N FS5 S12 S11 SING N N 28 N N FS5 S11 S10 SING N N 29 N N FS5 S10 S9 SING N N 30 N 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 FS5 InChI InChI 1.03 InChI=1S/8Fe.H2S5.8S/c;;;;;;;;1-3-5-4-2;;;;;;;;/h;;;;;;;;1-2H;;;;;;;;/q;;;;;;2*+1;;;;;;;;;/p-2 FS5 InChIKey InChI 1.03 FDJYKHODDMRQJF-UHFFFAOYSA-L FS5 SMILES_CANONICAL CACTVS 3.370 "S(SS[Fe]12|S3[Fe]|4S5|[Fe]3S1|[Fe]5S2|4)SS[Fe]67|S8[Fe]|9S|%10[Fe](S6|9)|S7[Fe]8|%10" FS5 SMILES CACTVS 3.370 "S(SS[Fe]12|S3[Fe]|4S5|[Fe]3S1|[Fe]5S2|4)SS[Fe]67|S8[Fe]|9S|%10[Fe](S6|9)|S7[Fe]8|%10" FS5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "S(SS[Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)SS[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71" FS5 SMILES "OpenEye OEToolkits" 1.7.6 "S(SS[Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)SS[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FS5 _pdbx_chem_comp_synonyms.name "PENTASULFIDE-LINKED IRON CUBANES" _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 FS5 FE1 4 tetrahedron tetrahedral TET FindGeo 4JC0 1 FS5 FE1 4 tetrahedral tetrahedral TET MetalCoord 4JC0 2 FS5 FE2 4 tetrahedron tetrahedral TET FindGeo 4JC0 2 FS5 FE2 4 tetrahedral tetrahedral TET MetalCoord 4JC0 3 FS5 FE4 4 tetrahedron tetrahedral TET FindGeo 4JC0 3 FS5 FE4 4 tetrahedral tetrahedral TET MetalCoord 4JC0 4 FS5 FE5 4 tetrahedron tetrahedral TET FindGeo 4JC0 4 FS5 FE5 4 tetrahedral tetrahedral TET MetalCoord 4JC0 5 FS5 FE6 4 tetrahedron tetrahedral TET FindGeo 4JC0 5 FS5 FE6 4 tetrahedral tetrahedral TET MetalCoord 4JC0 6 FS5 FE7 4 tetrahedron tetrahedral TET FindGeo 4JC0 6 FS5 FE7 4 tetrahedral tetrahedral TET MetalCoord 4JC0 7 FS5 FE8 4 tetrahedron tetrahedral TET FindGeo 4JC0 7 FS5 FE8 4 tetrahedral tetrahedral TET MetalCoord 4JC0 8 FS5 FE9 4 tetrahedron tetrahedral TET FindGeo 4JC0 8 FS5 FE9 4 tetrahedral tetrahedral TET MetalCoord 4JC0 # 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 FS5 FE1 "@TET{Fe,S,S,S,S}" MetalCoord 4JC0 2 2 FS5 FE2 "@TET{Fe,S,S,S,S}" MetalCoord 4JC0 3 3 FS5 FE4 "@TET{Fe,S,S,S,S}" MetalCoord 4JC0 4 4 FS5 FE5 "@TET{Fe,S,S,S,S}" MetalCoord 4JC0 5 5 FS5 FE6 "@TET{Fe,S,S,S,S}" MetalCoord 4JC0 6 6 FS5 FE7 "@TET{Fe,S,S,S,S}" MetalCoord 4JC0 7 7 FS5 FE8 "@TET{Fe,S,S,S,S}" MetalCoord 4JC0 8 8 FS5 FE9 "@TET{Fe,S,S,S,S}" MetalCoord 4JC0 # 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 FS5 CYS None "Metal coordination" "Any position" FE1 SG ? ? "Amino-acid side chain" 2 FS5 CYS None "Metal coordination" "Any position" FE2 SG ? ? "Amino-acid side chain" 3 FS5 CYS None "Metal coordination" "Any position" FE5 SG ? ? "Amino-acid side chain" 4 FS5 CYS None "Metal coordination" "Any position" FE6 SG ? ? "Amino-acid side chain" 5 FS5 CYS None "Metal coordination" "Any position" FE7 SG ? ? "Amino-acid side chain" 6 FS5 CYS None "Metal coordination" "Any position" FE9 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 FS5 "Create component" 2013-03-21 RCSB FS5 "Initial release" 2013-04-10 RCSB FS5 "Modify synonyms" 2020-06-05 PDBE FS5 "Other modification" 2026-07-17 RCSB FS5 "Other modification" 2026-07-31 RCSB #