data_FFE # _chem_comp.id FFE _chem_comp.name "[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe3 H11 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2017-03-02 _chem_comp.pdbx_modified_date 2026-09-16 _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 386.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FFE _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 5N5Q _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 FFE O01 O1 O -1 1 N N N N N N 24.470 38.384 41.854 -4.421 0.425 -1.564 O01 FFE 1 FFE FE1 FE1 FE ? 0 N N N N N N 25.859 36.958 41.081 -3.223 0.319 0.059 FE1 FFE 2 FFE O03 O2 O -1 1 N N N N N N 25.609 34.864 40.711 -3.516 0.627 2.033 O03 FFE 3 FFE O05 O3 O -1 1 N N N N N N 25.861 35.897 42.928 -3.469 2.317 0.226 O05 FFE 4 FFE O06 O4 O -1 1 N N N N N N 24.336 37.424 39.652 -4.458 -1.269 0.242 O06 FFE 5 FFE O07 O5 O -2 1 N N N N N N 27.541 38.086 41.789 -1.685 0.724 -1.188 O07 FFE 6 FFE FE2 FE2 FE ? 0 N N N N N N 28.953 36.833 42.807 -0.120 1.130 -0.028 FE2 FFE 7 FFE O09 O6 O -1 1 N N N N N N 28.314 34.797 42.897 -0.371 2.135 1.576 O09 FFE 8 FFE O10 O7 O -1 1 N N N N N N 29.155 37.524 44.822 -0.414 -0.646 1.027 O10 FFE 9 FFE O11 O8 O -2 1 N N N N N N 30.873 36.931 41.860 1.615 0.519 -0.541 O11 FFE 10 FFE FE3 FE3 FE ? 0 N N N N N N 32.381 36.222 43.207 3.451 0.076 0.176 FE3 FFE 11 FFE O13 O9 O -1 1 N N N N N N 33.801 37.647 42.505 3.137 -1.798 -0.510 O13 FFE 12 FFE O14 O10 O -1 1 N N N N N N 31.399 34.599 42.224 2.585 1.183 1.626 O14 FFE 13 FFE O15 O11 O -1 1 N N N N N N 32.268 35.246 45.100 5.114 1.178 0.494 O15 FFE 14 FFE O16 O12 O -1 1 N N N N N N 31.710 37.562 44.729 4.143 0.507 -1.673 O16 FFE 15 FFE O17 O13 O -1 1 N N N N N N 34.285 35.317 42.881 4.111 -1.129 1.657 O17 FFE 16 FFE H1 H1 H 0 1 N N N N N N 24.719 38.622 42.739 -5.218 0.661 -1.319 H1 FFE 17 FFE H2 H2 H 0 1 N N N N N N 26.211 34.371 41.257 -4.332 0.421 2.240 H2 FFE 18 FFE H3 H3 H 0 1 N N N N N N 26.739 35.893 43.291 -4.305 2.494 0.366 H3 FFE 19 FFE H4 H4 H 0 1 N N N N N N 24.224 38.366 39.604 -5.253 -0.993 0.447 H4 FFE 20 FFE H5 H5 H 0 1 N N N N N N 28.967 34.280 43.354 -1.207 2.115 1.802 H5 FFE 21 FFE H6 H6 H 0 1 N N N N N N 29.779 36.976 45.284 -1.205 -0.647 1.379 H6 FFE 22 FFE H7 H7 H 0 1 N N N N N N 34.619 37.538 42.976 2.287 -1.963 -0.522 H7 FFE 23 FFE H8 H8 H 0 1 N N N N N N 31.770 33.777 42.522 1.928 0.739 1.974 H8 FFE 24 FFE H9 H9 H 0 1 N N N N N N 33.145 35.073 45.420 4.888 1.988 0.701 H9 FFE 25 FFE H10 H10 H 0 1 N N N N N N 32.246 37.454 45.506 3.475 0.592 -2.218 H10 FFE 26 FFE H11 H11 H 0 1 N N N N N N 34.693 35.127 43.718 3.435 -1.436 2.102 H11 FFE 27 # 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 FFE O06 FE1 SING N N 1 Y N FFE O03 FE1 SING N N 2 Y N FFE FE1 O07 SING N N 3 Y N FFE FE1 O01 SING N N 4 Y N FFE FE1 O05 SING N N 5 Y N FFE O07 FE2 SING N N 6 Y N FFE O11 FE2 SING N N 7 Y N FFE O11 FE3 SING N N 8 Y N FFE O14 FE3 SING N N 9 Y N FFE O13 FE3 SING N N 10 Y N FFE FE2 O09 SING N N 11 Y N FFE FE2 O10 SING N N 12 Y N FFE O17 FE3 SING N N 13 Y N FFE FE3 O16 SING N N 14 Y N FFE FE3 O15 SING N N 15 Y N FFE O01 H1 SING N N 16 N N FFE O03 H2 SING N N 17 N N FFE O05 H3 SING N N 18 N N FFE O06 H4 SING N N 19 N N FFE O09 H5 SING N N 20 N N FFE O10 H6 SING N N 21 N N FFE O13 H7 SING N N 22 N N FFE O14 H8 SING N N 23 N N FFE O15 H9 SING N N 24 N N FFE O16 H10 SING N N 25 N N FFE O17 H11 SING N N 26 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 FFE InChI InChI 1.03 InChI=1S/3Fe.11H2O.2O/h;;;11*1H2;;/q+2;+4;+5;;;;;;;;;;;;;/p-11 FFE InChIKey InChI 1.03 WDCOXZGBZIBJBW-UHFFFAOYSA-C FFE SMILES_CANONICAL CACTVS 3.385 "O[Fe@](O)(O[Fe](O)(O)(O)O)O[Fe](O)(O)(O)(O)O" FFE SMILES CACTVS 3.385 "O[Fe](O)(O[Fe](O)(O)(O)O)O[Fe](O)(O)(O)(O)O" FFE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "O[Fe](O)(O[Fe](O)(O)(O)O)O[Fe](O)(O)(O)(O)O" FFE SMILES "OpenEye OEToolkits" 2.0.6 "O[Fe](O)(O[Fe](O)(O)(O)O)O[Fe](O)(O)(O)(O)O" # _pdbx_chem_comp_identifier.comp_id FFE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron" # 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 FFE FE1 6 "trigonal prism" "trigonal prismatic" TPR FindGeo 1 FFE FE1 6 trigonal-prism "trigonal prismatic" TRP MetalCoord 2 FFE FE2 5 trigonal-bipyramid "trigonal bipyramidal" TBP MetalCoord 3 FFE FE3 6 "trigonal prism" "trigonal prismatic" TPR FindGeo 3 FFE FE3 6 trigonal-prism "trigonal prismatic" TRP MetalCoord # 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 FFE FE1 "@TRP{Fe,O,O,O,O,O,O}" MetalCoord 2 2 FFE FE2 "@TBP{Fe,O,O,O,O,O}" MetalCoord 3 3 FFE FE3 "@TRP{Fe,O,O,O,O,O,O}" 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 FFE GLU None "Metal coordination" "Any position" FE1 OE2 ? ? "Amino-acid side chain" 2 FFE GLU None "Metal coordination" "Any position" FE2 OE1 ? ? "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 FFE "Create component" 2017-03-02 EBI FFE "Initial release" 2018-03-07 RCSB FFE "Other modification" 2026-07-17 RCSB FFE "Other modification" 2026-07-31 RCSB FFE "Other modification" 2026-09-16 RCSB #