Structure of PDB 4f6t Chain A Binding Site BS04

Receptor Information

>4f6t Chain A (length=244) Species: 354 (Azotobacter vinelandii)

RPIRLLPWLQVVKIGGRVMDRGADAILPLVEELRKLLPEHRLLILTGAGV
RARHVFSVGLDLGLPVGSLAPLAASEAGQNGHILAAMLASEGVSYVEHPT
VADQLAIHLSATRAVVGSAFPPYHHHEFPGSRIPPHRADTGAFLLADAFG
AAGLTIVENVDGIYTADPNGPDRGQARFLPETSATDLAKSEGPLPVDRAL
LDVMATARHIERVQVVNGLVPGRLTAALRGEHVGTLIRTGVRPA

Ligand information

• Ligand ID: 8M0
• InChI: InChI=1S/8Mo.28O/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;8*-1
• InChIKey: GSOSAILZTJNYOK-UHFFFAOYSA-N
• 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-]
  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
  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-]
• Formula: Mo8 O28
• Name: bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadecaoxo-octamolybdenum (VI);
  Octamolybdate [Mo(VI)8O28]8-
• PDB chain: 4f6t Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4f6t Nature's Polyoxometalate Chemistry: X-ray Structure of the Mo Storage Protein Loaded with Discrete Polynuclear Mo-O Clusters.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): A106 S107 G110 Q111 H114 Y127 E129 H130 P131 S150 H156
• Binding residue (residue number reindexed from 1): A74 S75 G78 Q79 H82 Y95 E97 H98 P99 S118 H124
• Annotation score: 1

External links

• PDB: RCSB:4f6t, PDBe:4f6t, PDBj:4f6t
• PDBsum: 4f6t
• PubMed: 22612644
• UniProt: P84308|MOSA_AZOVD Molybdenum storage protein subunit alpha (Gene Name=mosA)