Structure of PDB 2ime Chain A Binding Site BS01

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 IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain2ime Chain A Residue 301 [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)		S11 F13 G167 V168 W179 G180 N181 D182
Binding residue
(residue number reindexed from 1)		S11 F13 G167 V168 W179 G180 N181 D182
Annotation score1
Binding affinityMOAD: Kd=14uM
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
View graph for
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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