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Structure paper

TitleStructure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 3068-3087, Year 2019
Publish dateSep 17, 2018 (structure data deposition date)
AuthorsDai, W. / Samanta, S. / Xue, D. / Petrunak, E.M. / Stuckey, J.A. / Han, Y. / Sun, D. / Wu, Y. / Neamati, N.
External linksJ. Med. Chem. / PubMed:30735370
MethodsX-ray diffraction
Resolution2 - 2.75 Å
Structure data

PDB-6mhb:
Glutathione S-Transferase Omega 1 bound to covalent inhibitor 18
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-6mhc:
Glutathione S-Transferase Omega 1 bound to covalent inhibitor 37
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6mhd:
Glutathione S-Transferase Omega 1 bound to covalent inhibitor 44
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

Chemicals

ChemComp-JR7:
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-JRM:
methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-JRD:
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

ChemComp-ACN:
ACETONE

Source
  • homo sapiens (human)
KeywordsTransferase/Transferase Inhibitor / Transferase / Transferase inhibitor / Transferase-Transferase Inhibitor complex

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