data_8M0 # _chem_comp.id 8M0 _chem_comp.name "bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadecaoxo-octamolybdenum (VI)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Mo8 O28" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Octamolybdate [Mo(VI)8O28]8-" _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2012-06-28 _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 1215.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8M0 _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 4F6T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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 8M0 O1 O1 O -2 1 N N N N N N 48.772 25.440 26.890 48.814 25.413 26.128 O1 8M0 1 8M0 MO1 MO1 MO ? 0 N N N N N N 49.079 25.505 25.057 49.227 25.159 24.498 MO1 8M0 2 8M0 O2 O2 O -2 1 N N N N N N 48.683 27.229 24.582 48.975 26.795 24.111 O2 8M0 3 8M0 MO2 MO2 MO ? 0 N N N N N N 47.042 24.400 22.703 47.519 24.264 22.598 MO2 8M0 4 8M0 O3 O3 O -2 1 N N N N N N 51.007 25.565 24.907 50.895 25.357 24.772 O3 8M0 5 8M0 MO3 MO3 MO ? 0 N N N N N N 51.868 23.868 25.582 51.657 23.861 25.056 MO3 8M0 6 8M0 O4 O4 O -2 1 N N N N N N 49.931 23.368 24.998 50.005 23.639 24.651 O4 8M0 7 8M0 MO4 MO4 MO ? 0 N N N N N N 49.958 22.598 23.277 49.957 22.983 23.072 MO4 8M0 8 8M0 O5 O5 O -2 1 N N N N N N 49.232 24.814 23.091 49.196 24.518 22.905 O5 8M0 9 8M0 MO5 MO5 MO ? 0 N N N N N N 47.736 23.810 18.817 48.029 24.027 19.356 MO5 8M0 10 8M0 O6 O6 O -2 1 N N N N N N 46.379 25.974 22.415 46.876 25.786 22.198 O6 8M0 11 8M0 MO6 MO6 MO ? 0 N N N N N N 52.641 23.540 21.705 52.193 23.608 21.811 MO6 8M0 12 8M0 O7 O7 O -2 1 N N N N N N 48.067 22.513 23.005 48.313 22.763 22.694 O7 8M0 13 8M0 MO7 MO7 MO ? 0 N N N N N N 50.688 22.460 19.268 50.462 22.711 19.899 MO7 8M0 14 8M0 O8 O8 O -2 1 N N N N N N 45.653 23.367 22.541 46.021 23.483 22.406 O8 8M0 15 8M0 MO8 MO8 MO ? 0 N N N N N N 49.740 25.235 21.109 49.763 24.885 21.326 MO8 8M0 16 8M0 O9 O9 O -2 1 N N N N N N 53.533 24.776 25.415 53.252 24.448 25.033 O9 8M0 17 8M0 O10 O10 O -2 1 N N N N N N 51.756 24.273 27.401 51.396 23.991 26.731 O10 8M0 18 8M0 O11 O11 O -2 1 N N N N N N 50.483 22.972 21.358 50.520 23.348 21.493 O11 8M0 19 8M0 O12 O12 O -2 1 N N N N N N 50.621 20.930 23.548 50.220 21.307 23.191 O12 8M0 20 8M0 O13 O13 O -2 1 N N N N N N 46.137 23.079 19.007 46.429 23.452 19.395 O13 8M0 21 8M0 O14 O14 O -2 1 N N N N N N 48.724 22.297 19.450 48.788 22.531 19.645 O14 8M0 22 8M0 O15 O15 O -2 1 N N N N N N 47.242 25.709 18.841 47.682 25.653 19.002 O15 8M0 23 8M0 O16 O16 O -2 1 N N N N N N 49.780 24.459 19.357 49.686 24.231 19.748 O16 8M0 24 8M0 O17 O17 O -2 1 N N N N N N 52.421 23.350 19.724 52.046 23.297 20.143 O17 8M0 25 8M0 O18 O18 O -2 1 N N N N N N 54.096 24.580 21.918 53.698 24.382 21.973 O18 8M0 26 8M0 O19 O19 O -2 1 N N N N N N 53.256 21.800 21.939 52.867 22.050 21.908 O19 8M0 27 8M0 O20 O20 O -2 1 N N N N N N 51.575 25.467 21.510 51.450 25.087 21.419 O20 8M0 28 8M0 O21 O21 O -2 1 N N N N N N 50.934 20.800 19.908 50.634 21.045 20.194 O21 8M0 29 8M0 O22 O22 O -2 1 N N N N N N 49.051 26.818 20.800 49.585 26.567 21.145 O22 8M0 30 8M0 O23 O23 O -2 1 N N N N N N 51.037 22.567 17.427 50.855 22.482 18.261 O23 8M0 31 8M0 O24 O24 O -2 1 N N N N N N 47.422 24.604 24.595 47.650 24.548 24.272 O24 8M0 32 8M0 O25 O25 O -2 1 N N N N N N 48.006 23.991 20.969 48.167 24.357 21.023 O25 8M0 33 8M0 O26 O26 O -2 1 N N N N N N 51.716 23.883 23.429 51.539 23.548 23.384 O26 8M0 34 8M0 O27 O27 O -2 1 N Y N N N N 52.495 22.237 25.822 52.010 22.239 25.420 O27 8M0 35 8M0 O28 O28 O -2 1 N Y N N N N 48.095 23.848 17.041 48.266 23.900 17.678 O28 8M0 36 # 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 8M0 MO1 O1 DOUB N N 1 Y N 8M0 O2 MO1 SING N N 2 Y N 8M0 MO2 O7 SING N N 3 Y N 8M0 MO2 O24 SING N N 4 Y N 8M0 O3 MO1 SING N N 5 Y N 8M0 O3 MO3 SING N N 6 Y N 8M0 MO3 O27 SING N N 7 Y N 8M0 MO3 O10 DOUB N N 8 Y N 8M0 O4 MO3 SING N N 9 Y N 8M0 MO4 O4 SING N N 10 Y N 8M0 MO4 O12 SING N N 11 Y N 8M0 O5 MO1 SING N N 12 Y N 8M0 MO5 O15 SING N N 13 Y N 8M0 MO5 O13 DOUB N N 14 Y N 8M0 MO5 O14 SING N N 15 Y N 8M0 O6 MO2 SING N N 16 Y N 8M0 MO6 O18 DOUB N N 17 Y N 8M0 MO6 O19 SING N N 18 Y N 8M0 MO6 O26 SING N N 19 Y N 8M0 O7 MO4 SING N N 20 Y N 8M0 MO7 O16 SING N N 21 Y N 8M0 MO7 O14 SING N N 22 Y N 8M0 MO7 O17 SING N N 23 Y N 8M0 MO7 O21 SING N N 24 Y N 8M0 MO7 O11 SING N N 25 Y N 8M0 O8 MO2 DOUB N N 26 Y N 8M0 MO8 O5 SING N N 27 Y N 8M0 MO8 O20 SING N N 28 Y N 8M0 O9 MO3 DOUB N N 29 Y N 8M0 O11 MO4 SING N N 30 Y N 8M0 O16 MO8 SING N N 31 Y N 8M0 O17 MO6 SING N N 32 Y N 8M0 O20 MO6 SING N N 33 Y N 8M0 O22 MO8 SING N N 34 Y N 8M0 O23 MO7 DOUB N N 35 Y N 8M0 O24 MO1 SING N N 36 Y N 8M0 O25 MO2 SING N N 37 Y N 8M0 O25 MO8 SING N N 38 Y N 8M0 O26 MO3 SING N N 39 Y N 8M0 O28 MO5 DOUB N N 40 Y N 8M0 MO5 O25 SING N N 41 Y N 8M0 MO4 O26 SING N N 42 Y N 8M0 MO1 O4 SING N N 43 Y N 8M0 MO8 O11 SING N N 44 Y N 8M0 MO6 O11 SING N N 45 Y N 8M0 O5 MO2 SING N N 46 Y N 8M0 O5 MO4 SING N N 47 Y N 8M0 MO5 O16 SING N N 48 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 8M0 InChI InChI 1.03 InChI=1S/8Mo.28O/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;8*-1 8M0 InChIKey InChI 1.03 GSOSAILZTJNYOK-UHFFFAOYSA-N 8M0 SMILES_CANONICAL CACTVS 3.385 "[O-][Mo]|123(=O)O[Mo]|45([O-])(=O)O[Mo]678([O-])O|1[Mo]([O-])(=O)(=O)(O2)|O6[Mo]9%10([O-])(=O)O[Mo]%11%12([O-])(O|4[Mo]|%13([O-])(=O)(=O)O[Mo]([O-])(=O)(O%11|%13)(O9)[O]7%10%12)[O]358" 8M0 SMILES CACTVS 3.385 "[O-][Mo]|123(=O)O[Mo]|45([O-])(=O)O[Mo]678([O-])O|1[Mo]([O-])(=O)(=O)(O2)|O6[Mo]9%10([O-])(=O)O[Mo]%11%12([O-])(O|4[Mo]|%13([O-])(=O)(=O)O[Mo]([O-])(=O)(O%11|%13)(O9)[O]7%10%12)[O]358" 8M0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[O-][Mo]12(=O)(=O)O[Mo]34(=O)([O@@]1[Mo]567([O@]2[Mo]89(=O)(O51[Mo]2(=O)(O8)(O[Mo]5(=O)(=O)([O@@]2[Mo]11(O36[Mo](=O)([O@]51)(O4)(O7)[O-])(O9)[O-])[O-])[O-])[O-])[O-])[O-]" 8M0 SMILES "OpenEye OEToolkits" 1.7.6 "[O-][Mo]12(=O)(=O)O[Mo]34(=O)(O1[Mo]567(O2[Mo]89(=O)(O51[Mo]2(=O)(O8)(O[Mo]5(=O)(=O)(O2[Mo]11(O36[Mo](=O)(O51)(O4)(O7)[O-])(O9)[O-])[O-])[O-])[O-])[O-])[O-]" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8M0 _pdbx_chem_comp_synonyms.name "Octamolybdate [Mo(VI)8O28]8-" _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 8M0 MO1 6 octahedral octahedral OCT MetalCoord 4NDO 2 8M0 MO2 6 octahedral octahedral OCT MetalCoord 4NDO 3 8M0 MO3 6 octahedral octahedral OCT MetalCoord 4NDO 4 8M0 MO4 6 octahedral octahedral OCT MetalCoord 4NDO 5 8M0 MO5 6 octahedral octahedral OCT MetalCoord 4NDO 6 8M0 MO6 6 octahedral octahedral OCT MetalCoord 4NDO 7 8M0 MO7 6 octahedral octahedral OCT MetalCoord 4NDO 8 8M0 MO8 6 octahedral octahedral OCT MetalCoord 4NDO # 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 8M0 MO1 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 4NDO 2 2 8M0 MO2 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 4NDO 3 3 8M0 MO3 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 4NDO 4 4 8M0 MO4 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 4NDO 5 5 8M0 MO5 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 4NDO 6 5 8M0 MO5 "@OCT{Mo,N,O,O,O,O,O}" MetalCoord 4NDO 7 6 8M0 MO6 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 4NDO 8 7 8M0 MO7 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 4NDO 9 8 8M0 MO8 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 4NDO # 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 8M0 GLU None "Metal coordination" "Any position" MO3 OE1 ? ? "Amino-acid side chain" 2 8M0 GLU None "Metal coordination" "Any position" MO3 OE2 ? ? "Amino-acid side chain" 3 8M0 HIS None "Metal coordination" "Any position" MO5 NE2 ? ? "Amino-acid side chain" 4 8M0 SER None "Metal coordination" "Any position" MO3 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 8M0 "Create component" 2012-06-28 RCSB 8M0 "Other modification" 2014-03-27 RCSB 8M0 "Modify synonyms" 2020-06-05 PDBE 8M0 "Modify leaving atom flag" 2025-11-10 RCSB 8M0 "Other modification" 2026-07-17 RCSB 8M0 "Other modification" 2026-07-31 RCSB #