Structure of PDB 2imd Chain A Binding Site BS03

Receptor Information
>2imd 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 ID2C2
InChIInChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/t10-/m0/s1
InChIKeyLGYIZQLNYONEFJ-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=C[C@](O2)(C(=O)O)O
CACTVS 3.341OC(=O)[C@@]1(O)Oc2ccccc2C=C1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=CC(O2)(C(=O)O)O
CACTVS 3.341OC(=O)[C]1(O)Oc2ccccc2C=C1
ACDLabs 10.04O=C(O)C2(O)Oc1ccccc1C=C2
FormulaC10 H8 O4
Name(2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID
ChEMBL
DrugBankDB06952
ZINC
PDB chain2imd Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2imd 2-Hydroxychromene-2-carboxylic Acid Isomerase: A Kappa Class Glutathione Transferase from Pseudomonas putida
Resolution1.6 Å
Binding residue
(original residue number in PDB)		P12 F13 S52 N53 R54
Binding residue
(residue number reindexed from 1)		P12 F13 S52 N53 R54
Annotation score5
Binding affinityMOAD: Kd=19uM
Enzymatic activity
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:2imd, PDBe:2imd, PDBj:2imd
PDBsum2imd
PubMed17508726
UniProtQ51948|NAHD_PSEPU 2-hydroxychromene-2-carboxylate isomerase (Gene Name=nahD)

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