Structure of PDB 3ej3 Chain I Binding Site BS01

Receptor Information
>3ej3 Chain I (length=64) Species: 47881 (Pseudomonas pavonaceae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMISCDMRYGRTDEQKRALSAGLLRVISEATGEPRENIFFVIREGSGINF
VEHGEHLPDYVPGN
Ligand information
Ligand IDACT
InChIInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChIKeyQTBSBXVTEAMEQO-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)C
OpenEye OEToolkits 1.5.0CC(=O)[O-]
CACTVS 3.341CC([O-])=O
FormulaC2 H3 O2
NameACETATE ION
ChEMBL
DrugBankDB14511
ZINC
PDB chain3ej3 Chain I Residue 76 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ej3 Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R8 R11
Binding residue
(residue number reindexed from 1)		R8 R11
Annotation score1
Enzymatic activity
Enzyme Commision number 5.3.2.6: 2-hydroxymuconate tautomerase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
Biological Process
GO:0009056 catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3ej3, PDBe:3ej3, PDBj:3ej3
PDBsum3ej3
PubMed19018104
UniProtQ9EV85

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