Structure of PDB 1ev9 Chain A Binding Site BS01

Receptor Information
>1ev9 Chain A (length=219) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGKPVLHYFNARGRMECIRFLLAAAGVEFDEKFIQSPEDLEKLKKDGNLM
FDQVPMVEIDGMKLAQTRAILNYIATKYDLYGKDMKERALIDMYSEGILD
LTEMIMQLVICPPDQKEAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGN
KLTRVDIHLLELLLYVEEFDASLLTSFPLLKAFKSRISSLPNVKKFLQPG
SQRKLPMDAKQIEEARKIF
Ligand information
Ligand IDGTS
InChIInChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1
InChIKeyQGWRMTHFAZVWAM-WDSKDSINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)NCC(=O)O)CS(=O)(=O)O)CCC(C(=O)O)N
FormulaC10 H17 N3 O9 S
NameGLUTATHIONE SULFONIC ACID
ChEMBL
DrugBankDB03003
ZINCZINC000001616624
PDB chain1ev9 Chain A Residue 230 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ev9 Localization of the C-terminus of rat glutathione S-transferase A1-1: crystal structure of mutants W21F and W21F/F220Y.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R15 K45 D53 Q54 V55 Q67 T68
Binding residue
(residue number reindexed from 1)		R14 K44 D52 Q53 V54 Q66 T67
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y9 R15 R20
Catalytic site (residue number reindexed from 1) Y8 R14 R19
Enzyme Commision number 1.11.1.-
2.5.1.18: glutathione transferase.
5.3.3.-
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004601 peroxidase activity
GO:0004602 glutathione peroxidase activity
GO:0004769 steroid delta-isomerase activity
GO:0005504 fatty acid binding
GO:0016740 transferase activity
GO:0016853 isomerase activity
GO:0035731 dinitrosyl-iron complex binding
GO:0042803 protein homodimerization activity
GO:0043295 glutathione binding
Biological Process
GO:0006629 lipid metabolic process
GO:0006693 prostaglandin metabolic process
GO:0006749 glutathione metabolic process
GO:0006805 xenobiotic metabolic process
GO:0009410 response to xenobiotic stimulus
GO:0030855 epithelial cell differentiation
GO:0031667 response to nutrient levels
GO:0042178 xenobiotic catabolic process
GO:0043651 linoleic acid metabolic process
GO:0098869 cellular oxidant detoxification
GO:1901687 glutathione derivative biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ev9, PDBe:1ev9, PDBj:1ev9
PDBsum1ev9
PubMed11119643
UniProtP00502|GSTA1_RAT Glutathione S-transferase alpha-1 (Gene Name=Gsta1)

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