Structure of PDB 3qu2 Chain A Binding Site BS01

Receptor Information
>3qu2 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]
KLKAVLFDMDGVLFNSMPYHSEAWHQVMKTHGLDLSREEAYMHEGRTGAS
TINIVFQRELGKEATQEEIESIYHEKSILFNSYPEAERMPGAWELLQKVK
SEGLTPMVVTGSGQLSLLERLEHNFPGMFHKELMVTAFDVKYGKPNPEPY
LMALKKGGLKADEAVVIENAPLGVEAGHKAGIFTIAVNTGPLDGQVLLDA
GADLLFPSMQTLCDSWDTIML
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3qu2 Chain A Residue 225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qu2 Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D11 D13 E47 N172
Binding residue
(residue number reindexed from 1)		D8 D10 E44 N169
Annotation score1
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) D8 D10 S16 E44 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:3qu2, PDBe:3qu2, PDBj:3qu2
PDBsum3qu2
PubMed21894910
UniProtQ8A5V9

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