Structure of PDB 3qyp Chain A Binding Site BS01

Receptor Information

>3qyp Chain A (length=221) Species: 818 (Bacteroides thetaiotaomicron)

KLKAVLFDMDGVLFNSMPYHSEAWHQVMKTHGLDLSREEAYMHNGRTGAS
TINIVFQRELGKEATQEEIESIYHEKSILFNSYPEAERMPGAWELLQKVK
SEGLTPMVVTGSGQLSLLERLEHNFPGMFHKELMVTAFDVKYGKPNPEPY
LMALKKGGLKADEAVVIENAPLGVEAGHKAGIFTIAVNTGPLDGQVLLDA
GADLLFPSMQTLCDSWDTIML

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: 3qyp Chain A Residue 225

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3qyp Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): D11 M12 D13 N47 T113 G114
• Binding residue (residue number reindexed from 1): D8 M9 D10 N44 T110 G111
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D11 D13 S19 N47 V112 T113 K147 E171 N172
• Catalytic site (residue number reindexed from 1): D8 D10 S16 N44 V109 T110 K144 E168 N169
• 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:3qyp, PDBe:3qyp, PDBj:3qyp
• PDBsum: 3qyp
• PubMed: 21894910
• UniProt: Q8A5V9