Structure of PDB 1gsf Chain B Binding Site BS01
Receptor Information
>1gsf Chain B (length=221) Species:
9606
(Homo sapiens) [
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AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLM
FQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIAD
LGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGN
KLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPG
SPRKPPMDEKSLEEARKIFRF
Ligand information
Ligand ID
EAA
InChI
InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKey
AVOLMBLBETYQHX-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
Clc1c(C(=O)\C(=C)CC)ccc(OCC(=O)O)c1Cl
CACTVS 3.341
CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl
OpenEye OEToolkits 1.5.0
CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
Formula
C13 H12 Cl2 O4
Name
ETHACRYNIC ACID
ChEMBL
CHEMBL456
DrugBank
DB00903
ZINC
ZINC000000001382
PDB chain
1gsf Chain B Residue 223 [
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Receptor-Ligand Complex Structure
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PDB
1gsf
Structural analysis of human alpha-class glutathione transferase A1-1 in the apo-form and in complexes with ethacrynic acid and its glutathione conjugate.
Resolution
2.7 Å
Binding residue
(original residue number in PDB)
Y9 F10 R15 V55 L107 V111 M208 F220 F222
Binding residue
(residue number reindexed from 1)
Y8 F9 R14 V54 L106 V110 M207 F219 F221
Annotation score
1
Binding affinity
BindingDB: IC50=5000nM
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:0005515
protein binding
GO:0016740
transferase activity
GO:0016853
isomerase activity
Biological Process
GO:0006629
lipid metabolic process
GO:0006693
prostaglandin metabolic process
GO:0006749
glutathione metabolic process
GO:0006805
xenobiotic metabolic process
GO:0030855
epithelial cell differentiation
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
GO:0070062
extracellular exosome
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Molecular Function
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Cellular Component
External links
PDB
RCSB:1gsf
,
PDBe:1gsf
,
PDBj:1gsf
PDBsum
1gsf
PubMed
8591048
UniProt
P08263
|GSTA1_HUMAN Glutathione S-transferase A1 (Gene Name=GSTA1)
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