Structure of PDB 6pnn Chain A Binding Site BS01

Receptor Information
>6pnn Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVIN
INLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLL
PDDPYEKACQKMILELFSKVPSLVGSFIRSQNKEDYAGLKEEFRKEFTKL
EEVLTNKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTPKLKLWM
AAMKEDPTVSALLTSEKDWQGFLELYLQNSPEACDYGL
Ligand information
Ligand IDOR7
InChIInChI=1S/C12H16Cl2N2O4S/c1-16(5-6-20-2)21(18,19)11-7-9(3-4-10(11)14)15-12(17)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyADUIOJAMEFYIGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
OpenEye OEToolkits 2.0.7CN(CCOC)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl
ACDLabs 12.01C(C(Nc1ccc(Cl)c(c1)S(=O)(=O)N(C)CCOC)=O)Cl
FormulaC12 H16 Cl2 N2 O4 S
Name2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide
ChEMBLCHEMBL4458365
DrugBank
ZINC
PDB chain6pnn Chain A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pnn Development of Benzenesulfonamide Derivatives as Potent Glutathione Transferase Omega-1 Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C32 P33 F34 I131 F225 Y229
Binding residue
(residue number reindexed from 1)		C29 P30 F31 I128 F222 Y226
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.16,Ki=6.9uM
BindingDB: IC50=80nM,Ki=6900nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6pnn, PDBe:6pnn, PDBj:6pnn
PDBsum6pnn
PubMed32105470
UniProtP78417|GSTO1_HUMAN Glutathione S-transferase omega-1 (Gene Name=GSTO1)

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