Structure of PDB 3qut Chain A Binding Site BS01

Receptor Information
>3qut Chain A (length=225) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMRKKLKAVLFDMNGVLFNSMPYHSEAWHQVMKTHGLDLSREEAYMHEGR
TGASTINIVFQRELGKEATQEEIESIYHEKSILFNSYPEAERMPGAWELL
QKVKSEGLTPMVVTGSGQLSLLERLEHNFPGMFHKELMVTAFDVKYGKPN
PEPYLMALKKGGLKADEAVVIENAPLGVEAGHKAGIFTIAVNTGPLDGQV
LLDAGADLLFPSMQTLCDSWDTIML
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 chain3qut Chain A Residue 225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3qut Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D11 N13 E47 N172
Binding residue
(residue number reindexed from 1)		D12 N14 E48 N173
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D11 N13 S19 E47 V112 T113 K147 E171 N172
Catalytic site (residue number reindexed from 1) D12 N14 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

View graph for
Molecular Function
External links
PDB RCSB:3qut, PDBe:3qut, PDBj:3qut
PDBsum3qut
PubMed21894910
UniProtQ8A5V9

[Back to BioLiP]