Structure of PDB 1ev4 Chain C Binding Site BS01
Receptor Information
>1ev4 Chain C (length=207) Species:
10116
(Rattus norvegicus) [
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SGKPVLHYFNARGRMECIRFLLAAAGVEFDEKFIQSPEDLEKLKKDGNLM
FDQVPMVEIDGMKLAQTRAILNYIATKYDLYGKDMKERALIDMYSEGILD
LTEMIMQLVICPPDQKEAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGN
KLTRVDIHLLELLLYVEEFDASLLTSFPLLKAFKSRISSLPNVKKFLQPG
SQRKLPM
Ligand information
Ligand ID
GTS
InChI
InChI=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
InChIKey
QGWRMTHFAZVWAM-WDSKDSINSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
C(CC(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
CACTVS 3.341
N[CH](CCC(=O)N[CH](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0
C(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341
N[C@@H](CCC(=O)N[C@@H](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04
O=C(NC(C(=O)NCC(=O)O)CS(=O)(=O)O)CCC(C(=O)O)N
Formula
C10 H17 N3 O9 S
Name
GLUTATHIONE SULFONIC ACID
ChEMBL
DrugBank
DB03003
ZINC
ZINC000001616624
PDB chain
1ev4 Chain C Residue 240 [
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Receptor-Ligand Complex Structure
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PDB
1ev4
Localization of the C-terminus of rat glutathione S-transferase A1-1: crystal structure of mutants W21F and W21F/F220Y.
Resolution
2.2 Å
Binding residue
(original residue number in PDB)
Y9 R15 D53 Q54 V55 Q67 T68
Binding residue
(residue number reindexed from 1)
Y8 R14 D52 Q53 V54 Q66 T67
Annotation score
2
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:1ev4
,
PDBe:1ev4
,
PDBj:1ev4
PDBsum
1ev4
PubMed
11119643
UniProt
P00502
|GSTA1_RAT Glutathione S-transferase alpha-1 (Gene Name=Gsta1)
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