Structure of PDB 3qyp Chain A Binding Site BS02

Receptor Information
>3qyp Chain A (length=221) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLKAVLFDMDGVLFNSMPYHSEAWHQVMKTHGLDLSREEAYMHNGRTGAS
TINIVFQRELGKEATQEEIESIYHEKSILFNSYPEAERMPGAWELLQKVK
SEGLTPMVVTGSGQLSLLERLEHNFPGMFHKELMVTAFDVKYGKPNPEPY
LMALKKGGLKADEAVVIENAPLGVEAGHKAGIFTIAVNTGPLDGQVLLDA
GADLLFPSMQTLCDSWDTIML
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3qyp Chain A Residue 226 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qyp Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D11 D13 N47 N172
Binding residue
(residue number reindexed from 1)		D8 D10 N44 N169
Annotation score1
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

View graph for
Molecular Function
External links
PDB RCSB:3qyp, PDBe:3qyp, PDBj:3qyp
PDBsum3qyp
PubMed21894910
UniProtQ8A5V9

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