data_ICS # _chem_comp.id ICS _chem_comp.name "iron-sulfur-molybdenum cluster with interstitial carbon" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C Fe7 Mo S9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2011-10-18 _chem_comp.pdbx_modified_date 2026-09-16 _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 787.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ICS _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 3U7Q _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 ICS FE1 FE1 FE ? 0 N N N N N N 35.753 7.581 -12.182 35.791 7.571 -12.118 FE1 ICS 1 ICS MO1 MO1 MO ? 0 N N N N N N 38.496 5.661 -6.039 38.638 5.629 -5.737 MO1 ICS 2 ICS FE2 FE2 FE ? 0 N N N N N N 37.274 5.788 -10.921 37.234 5.821 -10.907 FE2 ICS 3 ICS FE3 FE3 FE ? 0 N N N N N N 35.212 6.916 -9.661 35.254 6.920 -9.689 FE3 ICS 4 ICS FE4 FE4 FE ? 0 N N N N N N 37.369 8.343 -10.209 37.364 8.292 -10.212 FE4 ICS 5 ICS FE5 FE5 FE ? 0 N N N N N N 38.418 7.624 -7.927 38.387 7.590 -7.914 FE5 ICS 6 ICS FE6 FE6 FE ? 0 N N N N N N 38.247 5.097 -8.634 38.257 5.122 -8.608 FE6 ICS 7 ICS FE7 FE7 FE ? 0 N N N N N N 36.259 6.217 -7.399 36.280 6.219 -7.392 FE7 ICS 8 ICS CX CX C -4 1 N N N N N N 37.113 6.680 -9.123 37.129 6.661 -9.121 CX ICS 9 ICS S1A S1A S -2 1 N N N N N N 38.056 7.476 -12.210 38.086 7.472 -12.181 S1A ICS 10 ICS S1B S1B S -2 1 N N N N N N 40.057 6.076 -7.757 40.080 6.116 -7.738 S1B ICS 11 ICS S2A S2A S -2 1 N N N N N N 35.107 5.531 -11.453 35.067 5.511 -11.436 S2A ICS 12 ICS S2B S2B S -2 1 N N N N N N 38.464 3.989 -10.496 38.509 3.998 -10.545 S2B ICS 13 ICS S3A S3A S -2 1 N N N N N N 38.808 9.571 -9.009 38.800 9.527 -8.990 S3A ICS 14 ICS S3B S3B S -2 1 N N N N N N 37.015 4.121 -7.066 37.043 4.140 -6.986 S3B ICS 15 ICS S4A S4A S -2 1 N N N N N N 35.200 9.011 -10.483 35.252 9.044 -10.439 S4A ICS 16 ICS S4B S4B S -2 1 N N N N N N 37.233 7.647 -6.007 37.230 7.698 -5.986 S4B ICS 17 ICS S5A S5A S -2 1 N N N N N N 34.095 6.479 -7.782 34.080 6.455 -7.822 S5A ICS 18 # 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 ICS FE1 S1A SING N N 1 Y N ICS FE1 S2A SING N N 2 Y N ICS FE1 S4A SING N N 3 Y N ICS FE2 CX SING N N 4 Y N ICS FE2 S1A SING N N 5 Y N ICS FE2 S2A SING N N 6 Y N ICS FE2 S2B SING N N 7 Y N ICS FE3 CX SING N N 8 Y N ICS FE3 S2A SING N N 9 Y N ICS FE3 S4A SING N N 10 Y N ICS FE3 S5A SING N N 11 Y N ICS FE4 CX SING N N 12 Y N ICS FE4 S1A SING N N 13 Y N ICS FE4 S3A SING N N 14 Y N ICS FE4 S4A SING N N 15 Y N ICS FE5 CX SING N N 16 Y N ICS FE5 S1B SING N N 17 Y N ICS FE5 S3A SING N N 18 Y N ICS FE5 S4B SING N N 19 Y N ICS FE6 CX SING N N 20 Y N ICS FE6 S1B SING N N 21 Y N ICS FE6 S2B SING N N 22 Y N ICS FE6 S3B SING N N 23 Y N ICS FE7 CX SING N N 24 Y N ICS FE7 S3B SING N N 25 Y N ICS FE7 S4B SING N N 26 Y N ICS FE7 S5A SING N N 27 Y N ICS MO1 S1B SING N N 28 Y N ICS MO1 S3B SING N N 29 Y N ICS MO1 S4B SING N N 30 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 ICS InChI InChI 1.03 InChI=1S/C.7Fe.Mo.9S ICS InChIKey InChI 1.03 DDQFAOMIVKLFON-UHFFFAOYSA-N ICS SMILES_CANONICAL CACTVS 3.370 "S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13" ICS SMILES CACTVS 3.370 "S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13" ICS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12" ICS SMILES "OpenEye OEToolkits" 1.7.2 "C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12" # 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 1 ICS FE1 4 tetrahedron tetrahedral TET FindGeo 1 ICS FE1 4 tetrahedral tetrahedral TET MetalCoord 2 ICS FE2 4 tetrahedron tetrahedral TET FindGeo 2 ICS FE2 4 tetrahedral tetrahedral TET MetalCoord 3 ICS FE2 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 4 ICS FE3 4 tetrahedron tetrahedral TET FindGeo 4 ICS FE3 4 tetrahedral tetrahedral TET MetalCoord 5 ICS FE3 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 6 ICS FE4 4 tetrahedron tetrahedral TET FindGeo 6 ICS FE4 4 tetrahedral tetrahedral TET MetalCoord 7 ICS FE4 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 8 ICS FE5 4 tetrahedron tetrahedral TET FindGeo 8 ICS FE5 4 tetrahedral tetrahedral TET MetalCoord 9 ICS FE5 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 10 ICS FE6 4 tetrahedron tetrahedral TET FindGeo 10 ICS FE6 4 tetrahedral tetrahedral TET MetalCoord 11 ICS FE7 4 tetrahedron tetrahedral TET FindGeo 11 ICS FE7 4 tetrahedral tetrahedral TET MetalCoord 12 ICS FE7 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 13 ICS MO1 6 octahedral octahedral OCT MetalCoord 13 ICS MO1 6 octahedron octahedral OCT FindGeo 14 ICS MO1 5 square-pyramid "square pyramidal" SQP MetalCoord 14 ICS MO1 5 "square pyramid" "square pyramidal" SPY FindGeo # 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 1 1 ICS FE1 "@TET{Fe,S,S,S,S}" MetalCoord 2 10 ICS FE6 "@TET{Fe,C,S,S,S}" MetalCoord 3 10 ICS FE6 "@TET{Fe,C,S,S,Se}" MetalCoord 4 10 ICS FE6 "@TET{Fe,C,C,S,S}" MetalCoord 5 11 ICS FE7 "@TET{Fe,C,S,S,S}" MetalCoord 6 12 ICS FE7 "@TPY{Fe,S,S,S,C}" MetalCoord 7 13 ICS MO1 "@OCT{Mo,N,O,S,S,O,S}" MetalCoord 8 13 ICS MO1 "@OCT{Mo,C,O,S,S,O,S}" MetalCoord 9 14 ICS MO1 "@SQP{Mo,N,O,S,S,S}" MetalCoord 10 2 ICS FE2 "@TET{Fe,C,S,S,S}" MetalCoord 11 2 ICS FE2 "@TET{Fe,C,S,S,Se}" MetalCoord 12 3 ICS FE2 "@TPY{Fe,S,S,S,C}" MetalCoord 13 3 ICS FE2 "@TPY{Fe,S,S,Se,C}" MetalCoord 14 3 ICS FE2 "@TPY{Fe,C,S,S,C}" MetalCoord 15 4 ICS FE3 "@TET{Fe,C,S,S,S}" MetalCoord 16 5 ICS FE3 "@TPY{Fe,S,S,S,C}" MetalCoord 17 6 ICS FE4 "@TET{Fe,C,S,S,S}" MetalCoord 18 7 ICS FE4 "@TPY{Fe,S,S,S,C}" MetalCoord 19 8 ICS FE5 "@TET{Fe,C,S,S,S}" MetalCoord 20 9 ICS FE5 "@TPY{Fe,S,S,S,C}" MetalCoord # 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 ICS ARG None "Metal coordination" "Any position" FE7 NH2 ? ? "Amino-acid side chain" 2 ICS CYS None "Metal coordination" "Any position" FE1 SG ? ? "Amino-acid side chain" 3 ICS GLY None "Metal coordination" "Any position" FE5 O ? ? "Amino-acid backbone" 4 ICS GLY None "Metal coordination" "Any position" FE3 O ? ? "Amino-acid backbone" 5 ICS GLY None "Metal coordination" "Any position" FE4 O ? ? "Amino-acid backbone" 6 ICS HIS None "Metal coordination" "Any position" MO1 ND1 ? ? "Amino-acid side chain" 7 ICS SER None "Metal coordination" "Any position" FE4 N ? ? "Amino-acid backbone" 8 ICS SER None "Metal coordination" "Any position" FE1 OG ? ? "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 ICS "Create component" 2011-10-18 RCSB ICS "Other modification" 2026-07-17 RCSB ICS "Other modification" 2026-07-31 RCSB ICS "Modify PCM" 2026-08-14 RCSB ICS "Other modification" 2026-09-01 RCSB ICS "Modify PCM" 2026-09-15 RCSB ICS "Other modification" 2026-09-16 RCSB #