Structure of PDB 1oyj Chain A Binding Site BS01

Receptor Information
>1oyj Chain A (length=228) Species: 4530 (Oryza sativa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEEKELVLLDFWVSPFGQRCRIAMAEKGLEFEYREEDLGNKSDLLLRSNP
VHRKIPVLLHAGRPVSESLVILQYLDDAFPGTPHLLPPANSGADAAYARA
TARFWADYVDRKLYDCGSRLWRLKGEPQAAAGREMAEILRTLEAELGDRE
FFGGGGGGRLGFVDVALVPFTAWFYSYERCGGFSVEEVAPRLAAWARRCG
RIDSVVKHLPSPEKVYDFVGVLKKKYGV
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 chain1oyj Chain A Residue 799 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1oyj Forced evolution of a herbicide detoxifying glutathione transferase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S15 F17 L39 K42 K55 I56 E68 S69
Binding residue
(residue number reindexed from 1)		S14 F16 L38 K41 K54 I55 E67 S68
Annotation score4
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1oyj, PDBe:1oyj, PDBj:1oyj
PDBsum1oyj
PubMed12692133
UniProtQ10CE7|GSTU1_ORYSJ Probable glutathione S-transferase GSTU1 (Gene Name=GSTU1)

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