Structure of PDB 2ime Chain A Binding Site BS02

Receptor Information
>2ime Chain A (length=203) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIVDFYFDFLSPFSYLANQRLSKLAQDYGLTIRYNAIDLARVKIAIGNVG
PSNRDLKVKLDYLKVDLQRWAQLYGIPLVFPANYNSRRMNIGFYYSGAEA
QAAAYVNVVFNAVWGEGIAPDLESLPALVSEKLGWDRSAFEHFLSSNAAT
ERYDEQTHAAIERKVFGVPTMFLGDEMWWGNDRLFMLESAMGRLCRQNAD
LSS
Ligand information
Ligand IDTOH
InChIInChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)
InChIKeyHMXOGGUFCBUALL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C(=O)C=Cc1ccccc1O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C=CC(=O)C(=O)O)O
CACTVS 3.341OC(=O)C(=O)\C=C/c1ccccc1O
ACDLabs 10.04O=C(O)C(=O)/C=C\c1ccccc1O
FormulaC10 H8 O4
Name(3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID
ChEMBL
DrugBank
ZINC
PDB chain2ime Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ime 2-Hydroxychromene-2-carboxylic Acid Isomerase: A Kappa Class Glutathione Transferase from Pseudomonas putida
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P12 F13 R54 L63 Y84
Binding residue
(residue number reindexed from 1)		P12 F13 R54 L63 Y84
Annotation score3
Binding affinityMOAD: Ki=136uM
Enzymatic activity
Catalytic site (original residue number in PDB) S11 V168 W179 N181 D182
Catalytic site (residue number reindexed from 1) S11 V168 W179 N181 D182
Enzyme Commision number 5.99.1.4: 2-hydroxychromene-2-carboxylate isomerase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004602 glutathione peroxidase activity
GO:0016491 oxidoreductase activity
GO:0016853 isomerase activity
GO:0018845 2-hydroxychromene-2-carboxylate isomerase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0009056 catabolic process
GO:0098869 cellular oxidant detoxification
GO:1901170 naphthalene catabolic process
Cellular Component
GO:0005777 peroxisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ime, PDBe:2ime, PDBj:2ime
PDBsum2ime
PubMed17508726
UniProtQ51948|NAHD_PSEPU 2-hydroxychromene-2-carboxylate isomerase (Gene Name=nahD)

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