Structure of PDB 4yqm Chain A Binding Site BS01

Receptor Information
>4yqm 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 ID4G9
InChIInChI=1S/C10H12Cl2N2O3S/c1-14(2)18(16,17)9-5-7(3-4-8(9)12)13-10(15)6-11/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyYEHYODCKTNLFQU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl
CACTVS 3.385CN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
ACDLabs 12.01Clc1c(cc(cc1)NC(=O)CCl)S(=O)(N(C)C)=O
FormulaC10 H12 Cl2 N2 O3 S
Name2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
ChEMBLCHEMBL4210652
DrugBank
ZINCZINC000003885310
PDB chain4yqm Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yqm Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		C32 P33 R132
Binding residue
(residue number reindexed from 1)		C28 P29 R128
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.51,IC50=31nM
BindingDB: Ki=440nM,IC50=130nM
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
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Cellular Component
External links
PDB RCSB:4yqm, PDBe:4yqm, PDBj:4yqm
PDBsum4yqm
PubMed27703239
UniProtP78417|GSTO1_HUMAN Glutathione S-transferase omega-1 (Gene Name=GSTO1)

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