Structure of PDB 2oad Chain B Binding Site BS01

Receptor Information
>2oad Chain B (length=209) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPYTIVYFPVRGRCEAMRMLLADQGQSWKEEVVTIDTWMQGLLKPTCLYG
QLPKFEDGDLTLYQSNAILRHLGRSLGLYGKNQREAAQMDMVNDGVEDLR
GKYVTLIYTNYENGKNDYVKALPGHLKPFETLLSQNQGGKAFIVGDQISF
ADYNLLDLLLIHQVLAPGALDNFPLLSAYVARLSARPKIKAFLSSPEHVN
RPINGNGKQ
Ligand information
Ligand IDGTB
InChIInChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
InChIKeyOAWORKDPTSAMBZ-STQMWFEESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
ACDLabs 12.01O=[N+]([O-])c1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.7.0c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
CACTVS 3.370N[CH](CCC(=O)N[CH](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
FormulaC17 H22 N4 O8 S
NameS-(P-NITROBENZYL)GLUTATHIONE
ChEMBL
DrugBankDB03686
ZINCZINC000003874914
PDB chain2oad Chain B Residue 210 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2oad Structural and Kinetic Analyses of Glutathione S-Transferase Mutations
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y7 F8 V10 I35 W38 K44 Q51 L52 Q64 S65 Y108
Binding residue
(residue number reindexed from 1)		Y7 F8 V10 I35 W38 K44 Q51 L52 Q64 S65 Y108
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y7 R13 R18
Catalytic site (residue number reindexed from 1) Y7 R13 R18
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0008432 JUN kinase binding
GO:0016740 transferase activity
GO:0019207 kinase regulator activity
Biological Process
GO:0000302 response to reactive oxygen species
GO:0002674 negative regulation of acute inflammatory response
GO:0006629 lipid metabolic process
GO:0006693 prostaglandin metabolic process
GO:0006749 glutathione metabolic process
GO:0006805 xenobiotic metabolic process
GO:0009636 response to toxic substance
GO:0014003 oligodendrocyte development
GO:0031100 animal organ regeneration
GO:0031667 response to nutrient levels
GO:0032355 response to estradiol
GO:0032691 negative regulation of interleukin-1 beta production
GO:0032720 negative regulation of tumor necrosis factor production
GO:0032869 cellular response to insulin stimulus
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:0033591 response to L-ascorbic acid
GO:0035726 common myeloid progenitor cell proliferation
GO:0043066 negative regulation of apoptotic process
GO:0043124 negative regulation of canonical NF-kappaB signal transduction
GO:0043200 response to amino acid
GO:0045471 response to ethanol
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:0071364 cellular response to epidermal growth factor stimulus
GO:0071385 cellular response to glucocorticoid stimulus
GO:0071460 cellular response to cell-matrix adhesion
GO:0071638 negative regulation of monocyte chemotactic protein-1 production
GO:1901687 glutathione derivative biosynthetic process
GO:2000429 negative regulation of neutrophil aggregation
GO:2001237 negative regulation of extrinsic apoptotic signaling pathway
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2oad, PDBe:2oad, PDBj:2oad
PDBsum2oad
PubMed
UniProtP19157|GSTP1_MOUSE Glutathione S-transferase P 1 (Gene Name=Gstp1)

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