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TitleDevelopment of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 1142-1150, Year 2017
Publish dateApr 4, 2016 (structure data deposition date)
AuthorsTso, S.C. / Lou, M. / Wu, C.Y. / Gui, W.J. / Chuang, J.L. / Morlock, L.K. / Williams, N.S. / Wynn, R.M. / Qi, X. / Chuang, D.T.
External linksJ. Med. Chem. / PubMed:28085286
MethodsX-ray diffraction
Resolution1.65 - 2.045 Å
Structure data

PDB-5j6a:
Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS46
Method: X-RAY DIFFRACTION / Resolution: 2.045 Å

PDB-5j71:
Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS35
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

Chemicals

ChemComp-P46:
(3S)-3-amino-4-[4-({2-[(2,4-dihydroxyphenyl)sulfonyl]-2H-isoindol-5-yl}amino)piperidin-1-yl]-4-oxobutanamide

ChemComp-HOH:
WATER

ChemComp-TLA:
L(+)-TARTARIC ACID

ChemComp-P35:
4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2H-isoindol-2-yl}sulfonyl)benzene-1,3-diol

Source
  • homo sapiens (human)
KeywordsTransferase/Transferase Inhibitor / GHKL protein kinase / pyruvate dehydrogenase complex / Mitochondrial protein kinases / Impaired glucose oxidation / Hepatic steatosis / Type 2 diabetes / Cancer / Bergerat nucleotide-binding fold / protein kinase / Transferase-Transferase Inhibitor complex

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