Structure of PDB 5x79 Chain B Binding Site BS01

Receptor Information
>5x79 Chain B (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLY
GQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDL
RCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQIS
FADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYV
NLPINGNGKQ
Ligand information
Ligand IDGF5
InChIInChI=1S/C12H20FN3O8S2/c13-26(23,24)4-3-25-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
InChIKeyICNGQPVIPUWGEA-YUMQZZPRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H](CCC(=O)N[C@@H](CSCC[S](F)(=O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C(CC(=O)N[C@@H](CSCCS(=O)(=O)F)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.385N[CH](CCC(=O)N[CH](CSCC[S](F)(=O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C(CC(=O)NC(CSCCS(=O)(=O)F)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC12 H20 F N3 O8 S2
Name(2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5x79 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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PDB5x79 A covalent G-site inhibitor for glutathione S-transferase Pi (GSTP1-1).
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F9 R14 W39 K45 Q52 L53 Q65 S66 Y109 N205
Binding residue
(residue number reindexed from 1)		F9 R14 W39 K45 Q52 L53 Q65 S66 Y109 N205
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=4.92,IC50=12uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y8 R14
Catalytic site (residue number reindexed from 1) Y8 R14
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:5x79, PDBe:5x79, PDBj:5x79
PDBsum5x79
PubMed28848941
UniProtP09211|GSTP1_HUMAN Glutathione S-transferase P (Gene Name=GSTP1)

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