Structure of PDB 3qu9 Chain A Binding Site BS01
Receptor Information
>3qu9 Chain A (length=225) Species:
818
(Bacteroides thetaiotaomicron) [
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SHMRKKLKAVLFDMNGVLFNSMPYHSEAWHQVMKTHGLDLSREEAYMHEG
RTGASTINIVFQRELGKEATQEEIESIYHEKSILFNSYPEAERMPGAWEL
LQKVKSEGLTPMVVTGSGQLSLLERLEHNFPGMFHKELMVTAFDVKYGKP
NPEPYLMALKKGGLKADEAVVIENAPLGVEAGHKAGIFTIAVNTGPLDGQ
VLLDAGADLLFPSMQTLCDSWDTIM
Ligand information
Ligand ID
MG
InChI
InChI=1S/Mg/q+2
InChIKey
JLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0
[Mg+2]
CACTVS 3.341
[Mg++]
Formula
Mg
Name
MAGNESIUM ION
ChEMBL
DrugBank
DB01378
ZINC
PDB chain
3qu9 Chain A Residue 227 [
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Receptor-Ligand Complex Structure
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PDB
3qu9
Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
D11 N13 E47 N172
Binding residue
(residue number reindexed from 1)
D13 N15 E49 N174
Annotation score
1
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)
D13 N15 S21 E49 V114 T115 K149 E173 N174
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:3qu9
,
PDBe:3qu9
,
PDBj:3qu9
PDBsum
3qu9
PubMed
21894910
UniProt
Q8A5V9
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