Structure of PDB 4yqv Chain A Binding Site BS01

Receptor Information
>4yqv Chain A (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVINI
NLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLP
DDPYEKACQKMILELFSKVPSLVGSFIRSQNKEDYAGLKEEFRKEFTKLE
EVLTNKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTPKLKLWMA
AMKEDPTVSALLTSEKDWQGFLELYLQNSPEACDYGL
Ligand information
Ligand ID4GG
InChIInChI=1S/C15H19N3OS/c1-3-20-12-15(19)17(2)10-13-9-16-18(11-13)14-7-5-4-6-8-14/h4-9,11H,3,10,12H2,1-2H3
InChIKeyPWEWVWHEVCEXNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(CSCC)N(C)Cc1cn(nc1)c2ccccc2
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2
FormulaC15 H19 N3 O S
Name2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
ChEMBL
DrugBank
ZINCZINC000584905011
PDB chain4yqv Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4yqv Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		C32 P33 I131 R183 W222 F225
Binding residue
(residue number reindexed from 1)		C28 P29 I127 R179 W218 F221
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.71,IC50=1.95uM
Enzymatic activity
Enzyme Commision number 1.20.4.2: methylarsonate reductase.
1.8.5.1: glutathione dehydrogenase (ascorbate).
2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0045174 glutathione dehydrogenase (ascorbate) activity
GO:0050610 methylarsonate reductase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0010880 regulation of release of sequestered calcium ion into cytosol by sarcoplasmic reticulum
GO:0010881 regulation of cardiac muscle contraction by regulation of the release of sequestered calcium ion
GO:0014810 positive regulation of skeletal muscle contraction by regulation of release of sequestered calcium ion
GO:0019852 L-ascorbic acid metabolic process
GO:0042178 xenobiotic catabolic process
GO:0060315 negative regulation of ryanodine-sensitive calcium-release channel activity
GO:0060316 positive regulation of ryanodine-sensitive calcium-release channel activity
GO:0071243 cellular response to arsenic-containing substance
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4yqv, PDBe:4yqv, PDBj:4yqv
PDBsum4yqv
PubMed27703239
UniProtP78417|GSTO1_HUMAN Glutathione S-transferase omega-1 (Gene Name=GSTO1)

[Back to BioLiP]