Structure of PDB 5j41 Chain B Binding Site BS01

Receptor Information
>5j41 Chain B (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 ID3LF
InChIInChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyZCYXGVJUZBKJAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)CCC(=O)O
ACDLabs 12.01O=C(O)CCc1cc(OC)c(OC)c(OC)c1
CACTVS 3.385COc1cc(CCC(O)=O)cc(OC)c1OC
FormulaC12 H16 O5
Name3-(3,4,5-trimethoxyphenyl)propanoic acid
ChEMBLCHEMBL484645
DrugBank
ZINCZINC000000073032
PDB chain5j41 Chain B Residue 301 [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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PDB5j41 Structural and Biochemical Analyses Reveal the Mechanism of Glutathione S-Transferase Pi 1 Inhibition by the Anti-cancer Compound Piperlongumine.
Resolution1.19035 Å
Binding residue
(original residue number in PDB)		F8 R13 I104 Y108
Binding residue
(residue number reindexed from 1)		F7 R12 I103 Y107
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.70,Ki=199uM
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:5j41, PDBe:5j41, PDBj:5j41
PDBsum5j41
PubMed27872191
UniProtP09211|GSTP1_HUMAN Glutathione S-transferase P (Gene Name=GSTP1)

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