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Structure paper

TitleStructure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket.
Journal, issue, pagesJ. Biol. Chem., Vol. 289, Page 4432-4443, Year 2014
Publish dateSep 12, 2013 (structure data deposition date)
AuthorsTso, S.C. / Qi, X. / Gui, W.J. / Wu, C.Y. / Chuang, J.L. / Wernstedt-Asterholm, I. / Morlock, L.K. / Owens, K.R. / Scherer, P.E. / Williams, N.S. ...Tso, S.C. / Qi, X. / Gui, W.J. / Wu, C.Y. / Chuang, J.L. / Wernstedt-Asterholm, I. / Morlock, L.K. / Owens, K.R. / Scherer, P.E. / Williams, N.S. / Tambar, U.K. / Wynn, R.M. / Chuang, D.T.
External linksJ. Biol. Chem. / PubMed:24356970
MethodsX-ray diffraction
Resolution1.699 - 1.953 Å
Structure data

PDB-4mp2:
Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PA1
Method: X-RAY DIFFRACTION / Resolution: 1.751 Å

PDB-4mp7:
Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PA7
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4mpc:
Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS2
Method: X-RAY DIFFRACTION / Resolution: 1.699 Å

PDB-4mpe:
Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS8
Method: X-RAY DIFFRACTION / Resolution: 1.953 Å

PDB-4mpn:
Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS10
Method: X-RAY DIFFRACTION / Resolution: 1.752 Å

Chemicals

ChemComp-PV1:
(5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone

ChemComp-TLA:
L(+)-TARTARIC ACID

ChemComp-HOH:
WATER

ChemComp-PFT:
4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol

ChemComp-PV2:
4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol

ChemComp-PV8:
4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol

ChemComp-PV0:
2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-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 / TRANSFERASE

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