data_CNB # _chem_comp.id CNB _chem_comp.name "OXO-IRON CLUSTER 1" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe3 H8 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2003-10-16 _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 351.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CNB _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 ? _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 CNB FE1 FE1 FE ? 0 N N N N N N 12.892 51.048 -14.846 2.356 0.183 0.516 FE1 CNB 1 CNB FE2 FE2 FE ? 0 N N N N N N 10.236 51.715 -13.180 -0.414 0.005 -2.043 FE2 CNB 2 CNB FE3 FE3 FE ? 0 N N N N N N 12.937 53.377 -12.495 -1.278 0.677 1.591 FE3 CNB 3 CNB O3A O3A O -1 1 N N N N N N 12.091 55.028 -11.850 -1.047 -1.333 1.329 O3A CNB 4 CNB O3B O3B O -1 1 N N N N N N 14.738 54.263 -12.643 -1.174 0.340 3.600 O3B CNB 5 CNB O3U O3U O -1 1 N N N N N N 13.362 52.981 -10.652 -3.302 0.436 1.653 O3U CNB 6 CNB O23 O23 O -2 1 N N N N N N 11.065 53.078 -12.201 -1.357 0.846 -0.440 O23 CNB 7 CNB O13 O13 O -2 1 N N N N N N 12.643 52.802 -14.285 0.747 0.919 1.531 O13 CNB 8 CNB O12 O12 O -2 1 N N N N N N 11.144 51.237 -14.958 1.070 -0.671 -0.817 O12 CNB 9 CNB O1A O1A O -1 1 N N N N N N 14.118 51.446 -16.365 2.246 -1.479 1.694 O1A CNB 10 CNB O1B O1B O -1 1 N N N N N N 12.534 49.289 -15.690 3.904 -0.708 -0.470 O1B CNB 11 CNB O2A O2A O -1 1 N N N N N N 8.578 52.588 -13.604 -1.489 -1.690 -1.676 O2A CNB 12 CNB O2B O2B O -1 1 N N N N N N 9.406 50.978 -11.568 -1.898 0.681 -3.269 O2B CNB 13 CNB O2U O2U O -1 1 N N N N N N 9.755 50.056 -14.095 0.437 -0.978 -3.615 O2U CNB 14 CNB H3A H3A H 0 1 N N N N N N 11.240 54.609 -11.780 -1.815 -1.725 1.411 H3A CNB 15 CNB H3B H3B H 0 1 N N N N N N 15.147 53.464 -12.955 -1.953 0.468 3.955 H3B CNB 16 CNB H3U H3U H 0 1 N N N N N N 13.771 52.182 -10.964 -3.688 1.175 1.420 H3U CNB 17 CNB H1A H1A H 0 1 N N N N N N 14.245 50.549 -16.651 1.532 -1.439 2.184 H1A CNB 18 CNB H1B H1B H 0 1 N N N N N N 12.661 48.392 -15.976 3.592 -1.300 -1.020 H1B CNB 19 CNB H2A H2A H 0 1 N N N N N N 8.157 51.896 -14.100 -2.330 -1.491 -1.613 H2A CNB 20 CNB H2B H2B H 0 1 N N N N N N 8.985 50.286 -12.064 -2.668 0.500 -2.917 H2B CNB 21 CNB H2U H2U H 0 1 N N N N N N 9.334 49.364 -14.591 -0.184 -1.324 -4.109 H2U CNB 22 # 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 CNB FE1 O13 SING N N 1 Y N CNB FE1 O12 SING N N 2 Y N CNB FE1 O1A SING N N 3 Y N CNB FE1 O1B SING N N 4 Y N CNB FE2 O23 SING N N 5 Y N CNB FE2 O12 SING N N 6 Y N CNB FE2 O2A SING N N 7 Y N CNB FE2 O2B SING N N 8 Y N CNB FE2 O2U SING N N 9 Y N CNB FE3 O3A SING N N 10 Y N CNB FE3 O3B SING N N 11 Y N CNB FE3 O3U SING N N 12 Y N CNB FE3 O23 SING N N 13 Y N CNB FE3 O13 SING N N 14 Y N CNB O3A H3A SING N N 15 N N CNB O3B H3B SING N N 16 N N CNB O3U H3U SING N N 17 N N CNB O1A H1A SING N N 18 N N CNB O1B H1B SING N N 19 N N CNB O2A H2A SING N N 20 N N CNB O2B H2B SING N N 21 N N CNB O2U H2U SING N N 22 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 CNB SMILES_CANONICAL CACTVS 3.341 "O[Fe@@]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O)O1" CNB SMILES CACTVS 3.341 "O[Fe]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O)O1" CNB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "O[Fe]1(O[Fe](O[Fe](O1)(O)(O)O)(O)(O)O)O" CNB SMILES "OpenEye OEToolkits" 1.5.0 "O[Fe]1(O[Fe](O[Fe](O1)(O)(O)O)(O)(O)O)O" CNB InChI InChI 1.03 InChI=1S/3Fe.8H2O.3O/h;;;8*1H2;;;/q+2;2*+3;;;;;;;;;;;/p-8 CNB InChIKey InChI 1.03 HGBUJFYYDTXMPV-UHFFFAOYSA-F # _pdbx_chem_comp_identifier.comp_id CNB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.5.0 _pdbx_chem_comp_identifier.identifier "2,2,2,4,4,4,6,6-octahydroxy-1,3,5-trioxa-2$l^{5},4$l^{5},6$l^{4}-triferracyclohexane" # 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 CNB FE2 6 octahedron octahedral OCT FindGeo 1R1N 1 CNB FE2 6 octahedral octahedral OCT MetalCoord 1R1N 2 CNB FE3 6 octahedral octahedral OCT MetalCoord 1R1N 3 CNB FE3 6 "pentagonal bipyramid with a vacancy (equatorial)" "pentagonal bipyramidal with equatorial vacancy" PVP FindGeo 1R1N # 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 CNB FE2 "@OCT{Fe,O,O,O,O,O,O}" MetalCoord 1R1N 2 2 CNB FE3 "@OCT{Fe,O,O,O,O,O,O}" MetalCoord 1R1N # 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 CNB TYR None "Metal coordination" "Any position" FE1 OH ? ? "Amino-acid side chain" 2 CNB TYR None "Metal coordination" "Any position" FE2 OH ? ? "Amino-acid side chain" 3 CNB TYR None "Metal coordination" "Any position" FE3 OH ? ? "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 CNB "Create component" 2003-10-16 RCSB CNB "Modify descriptor" 2011-06-04 RCSB CNB "Other modification" 2026-07-17 RCSB CNB "Other modification" 2026-07-31 RCSB #