Structure of PDB 6mhd Chain A Binding Site BS01

Receptor Information
>6mhd Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMSGESARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGI
RHEVININLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAY
PGKKLLPDDPYEKACQKMILELFSKVPSLVGSFIRSQNKEDYAGLKEEFR
KEFTKLEEVLTNKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTP
KLKLWMAAMKEDPTVSALLTSEKDWQGFLELYLQNSPEACDYGL
Ligand information
Ligand IDJRD
InChIInChI=1S/C17H17N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3
InChIKeyCFQVOLILATVGHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3
CACTVS 3.385CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3
ACDLabs 12.01O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC
FormulaC17 H17 N3 O2 S
NameN-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain6mhd Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mhd Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		C32 L56 G128 I131 Y229
Binding residue
(residue number reindexed from 1)		C35 L59 G131 I134 Y232
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.29,IC50=0.051uM
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:6mhd, PDBe:6mhd, PDBj:6mhd
PDBsum6mhd
PubMed30735370
UniProtP78417|GSTO1_HUMAN Glutathione S-transferase omega-1 (Gene Name=GSTO1)

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