Structure of PDB 3gss Chain A Binding Site BS02

Receptor Information
>3gss Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQ
LPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRC
KYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFA
DYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNL
PINGNGKQ
Ligand information
Ligand IDEAA
InChIInChI=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)
InChIKeyAVOLMBLBETYQHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1c(C(=O)\C(=C)CC)ccc(OCC(=O)O)c1Cl
CACTVS 3.341CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl
OpenEye OEToolkits 1.5.0CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
FormulaC13 H12 Cl2 O4
NameETHACRYNIC ACID
ChEMBLCHEMBL456
DrugBankDB00903
ZINCZINC000000001382
PDB chain3gss Chain A Residue 212 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gss The three-dimensional structure of the human Pi class glutathione transferase P1-1 in complex with the inhibitor ethacrynic acid and its glutathione conjugate.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F8 V10 Y108
Binding residue
(residue number reindexed from 1)		F7 V9 Y107
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.82,Ki=1.5uM
BindingDB: IC50=2.6e+4nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y7 R13
Catalytic site (residue number reindexed from 1) Y6 R12
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004602 glutathione peroxidase activity
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0008432 JUN kinase binding
GO:0016740 transferase activity
GO:0019207 kinase regulator activity
GO:0035730 S-nitrosoglutathione binding
GO:0035731 dinitrosyl-iron complex binding
GO:0070026 nitric oxide binding
Biological Process
GO:0000302 response to reactive oxygen species
GO:0002674 negative regulation of acute inflammatory response
GO:0006469 negative regulation of protein kinase activity
GO:0006629 lipid metabolic process
GO:0006693 prostaglandin metabolic process
GO:0006749 glutathione metabolic process
GO:0006805 xenobiotic metabolic process
GO:0007417 central nervous system development
GO:0009890 negative regulation of biosynthetic process
GO:0010804 negative regulation of tumor necrosis factor-mediated signaling pathway
GO:0032691 negative regulation of interleukin-1 beta production
GO:0032720 negative regulation of tumor necrosis factor production
GO:0032872 regulation of stress-activated MAPK cascade
GO:0032873 negative regulation of stress-activated MAPK cascade
GO:0032930 positive regulation of superoxide anion generation
GO:0035726 common myeloid progenitor cell proliferation
GO:0035732 nitric oxide storage
GO:0043066 negative regulation of apoptotic process
GO:0043124 negative regulation of canonical NF-kappaB signal transduction
GO:0043407 negative regulation of MAP kinase activity
GO:0043409 negative regulation of MAPK cascade
GO:0043508 negative regulation of JUN kinase activity
GO:0043651 linoleic acid metabolic process
GO:0048147 negative regulation of fibroblast proliferation
GO:0051122 hepoxilin biosynthetic process
GO:0051771 negative regulation of nitric-oxide synthase biosynthetic process
GO:0070372 regulation of ERK1 and ERK2 cascade
GO:0070373 negative regulation of ERK1 and ERK2 cascade
GO:0070664 negative regulation of leukocyte proliferation
GO:0071222 cellular response to lipopolysaccharide
GO:0071638 negative regulation of monocyte chemotactic protein-1 production
GO:0098869 cellular oxidant detoxification
GO:1901687 glutathione derivative biosynthetic process
GO:2001237 negative regulation of extrinsic apoptotic signaling pathway
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0031982 vesicle
GO:0034774 secretory granule lumen
GO:0070062 extracellular exosome
GO:0097057 TRAF2-GSTP1 complex
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3gss, PDBe:3gss, PDBj:3gss
PDBsum3gss
PubMed9012673
UniProtP09211|GSTP1_HUMAN Glutathione S-transferase P (Gene Name=GSTP1)

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