Structure of PDB 3qx7 Chain A Binding Site BS01

Receptor Information

>3qx7 Chain A (length=224) Species: 818 (Bacteroides thetaiotaomicron)

HMRKKLKAVLFDMDGVLFNSMPYHSEAWHQVMKTHGLDLSREEAYMHEGR
TGASTINIVFQRELGKEATQEEIESIYHEKSILFNSYPEAERMPGAWELL
QKVKSEGLTPMVVTGSGQLSLLERLEHNFPGMFHKELMVTAFDVKYGKPN
PEPYLMALKKGGLKADEAVVIENAPLGVEAGHKAGIFTIAVNTGPLDGQV
LLDAGADLLFPSMQTLCDSWDTIM

Ligand information

• Ligand ID: PO4
• InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
• InChIKey: NBIIXXVUZAFLBC-UHFFFAOYSA-K
• SMILES:
  CACTVS 3.341: [O-][P]([O-])([O-])=O
  ACDLabs 10.04: [O-]P([O-])([O-])=O
  OpenEye OEToolkits 1.5.0: [O-]P(=O)([O-])[O-]
• Formula: O4 P
• Name: PHOSPHATE ION
• DrugBank: DB14523
• PDB chain: 3qx7 Chain A Residue 225

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3qx7 Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Y76 K79 G116 Q117
• Binding residue (residue number reindexed from 1): Y77 K80 G117 Q118
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D11 D13 S19 E47 V112 T113 K147 E171 N172
• Catalytic site (residue number reindexed from 1): D12 D14 S20 E48 V113 T114 K148 E172 N173
• Enzyme Commision number: 3.6.1.1: inorganic diphosphatase.

Gene Ontology

Molecular Function

• GO:0008801 beta-phosphoglucomutase activity
• GO:0046872 metal ion binding
• GO:0050308 sugar-phosphatase activity

External links

• PDB: RCSB:3qx7, PDBe:3qx7, PDBj:3qx7
• PDBsum: 3qx7
• PubMed: 21894910
• UniProt: Q8A5V9