Structure of PDB 2rar Chain A Binding Site BS02

Receptor Information
>2rar Chain A (length=261) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTKALFFDIAGTLVSFETHRIPSSTIEALEAAHAKGLKIFIATGRPKAII
NNLSELQDRNLIDGYITMNGAYCFVGEEVIYKSAIPQEEVKAMAAFCEKK
GVPCIFVEEHNISVCQPNEMVKKIFYDFLHVNVIPTVSFEEASNKEVIQM
TPFITEEEEKEVLPSIPTCEIGRWYPAFADVTAKGDTKQKGIDEIIRHFG
IKLEETMSFGDGGNDISMLRHAAIGVAMGQAKEDVKAAADYVTAPIDEDG
ISKAMKHFGII
Ligand information
Ligand IDVN4
InChIInChI=1S/3O.V/q;;-1;
InChIKeyALTWGIIQPLQAAM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[O-][V](=O)=O
FormulaO3 V
Nameoxido(dioxo)vanadium
ChEMBL
DrugBank
ZINC
PDB chain2rar Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rar The catalytic scaffold of the haloalkanoic acid dehalogenase enzyme superfamily acts as a mold for the trigonal bipyramidal transition state.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		D8 I9 A10 T43 G44 W174 K188 N214
Binding residue
(residue number reindexed from 1)		D8 I9 A10 T43 G44 W174 K188 N214
Annotation score1
Binding affinityMOAD: Ki=700uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2rar, PDBe:2rar, PDBj:2rar
PDBsum2rar
PubMed18398008
UniProtQ8A090

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