Structure of PDB 6mhc Chain A Binding Site BS01

Receptor Information
>6mhc 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 IDJRM
InChIInChI=1S/C15H16N2O3S/c1-3-13(18)17(9-14(19)20-2)15-16-12(10-21-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyRUJYJZHKENFJPK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N(CC(=O)OC)c1scc(n1)c2ccccc2
ACDLabs 12.01n1c(N(CC(=O)OC)C(CC)=O)scc1c2ccccc2
OpenEye OEToolkits 2.0.7CCC(=O)N(CC(=O)OC)c1nc(cs1)c2ccccc2
FormulaC15 H16 N2 O3 S
Namemethyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
ChEMBL
DrugBank
ZINC
PDB chain6mhc 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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PDB6mhc Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C32 L56 G128 R132 Y229
Binding residue
(residue number reindexed from 1)		C35 L59 G131 R135 Y232
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.43,IC50=0.37uM
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:6mhc, PDBe:6mhc, PDBj:6mhc
PDBsum6mhc
PubMed30735370
UniProtP78417|GSTO1_HUMAN Glutathione S-transferase omega-1 (Gene Name=GSTO1)

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