Structure of PDB 3qxg Chain A Binding Site BS02
Receptor Information
>3qxg Chain A (length=222) Species:
818
(Bacteroides thetaiotaomicron) [
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KKLKAVLFDMDGVLFNSMPYHSEAWHQVMKTHGLDLSREEAYMHEGRTGA
STINIVFQRELGKEATQEEIESIYHEKSILFNSYPEAERMPGAWELLQKV
KSEGLTPMVVTGSGQLSLLERLEHNFPGMFHKELMVTAFDVKYGKPNPEP
YLMALKKGGLKADEAVVIENAPLGVEAGHKAGIFTIAVNTGPLDGQVLLD
AGADLLFPSMQTLCDSWDTIML
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
Software
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
ChEMBL
DrugBank
DB14523
ZINC
PDB chain
3qxg Chain A Residue 228 [
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Receptor-Ligand Complex Structure
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PDB
3qxg
Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase.
Resolution
1.24 Å
Binding residue
(original residue number in PDB)
D11 D13 T113
Binding residue
(residue number reindexed from 1)
D9 D11 T111
Annotation score
1
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)
D9 D11 S17 E45 V110 T111 K145 E169 N170
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:3qxg
,
PDBe:3qxg
,
PDBj:3qxg
PDBsum
3qxg
PubMed
21894910
UniProt
Q8A5V9
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