Structure of PDB 6mhb Chain A Binding Site BS01

Receptor Information
>6mhb Chain A (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVININ
LKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPD
DPYEKACQKMILELFSKVPSLVGSFIRKEDYAGLKEEFRKEFTKLEEVLT
NKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTPKLKLWMAAMKE
DPTVSALLTSEKDWQGFLELYLQNSPEACDYGL
Ligand information
Ligand IDJR7
InChIInChI=1S/C12H11ClN2OS/c1-2-11(16)15-12-14-10(7-17-12)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyNRCYQWNSXCXBPN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1nc(cs1)c2ccc(cc2)Cl
ACDLabs 12.01C(C)C(=O)Nc1scc(n1)c2ccc(Cl)cc2
CACTVS 3.385CCC(=O)Nc1scc(n1)c2ccc(Cl)cc2
FormulaC12 H11 Cl N2 O S
NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
ChEMBL
DrugBank
ZINCZINC000005008289
PDB chain6mhb Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mhb Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		C32 P33 R183 W222 F225 L226
Binding residue
(residue number reindexed from 1)		C27 P28 R175 W214 F217 L218
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.77,IC50=0.17uM
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:6mhb, PDBe:6mhb, PDBj:6mhb
PDBsum6mhb
PubMed30735370
UniProtP78417|GSTO1_HUMAN Glutathione S-transferase omega-1 (Gene Name=GSTO1)

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