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Structure paper

TitleDecreasing the Rate of Metabolic Ketone Reduction in the Discovery of a Clinical Acetyl-CoA Carboxylase Inhibitor for the Treatment of Diabetes.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 10512-10526, Year 2014
Publish dateNov 17, 2014 (structure data deposition date)
AuthorsGriffith, D.A. / Kung, D.W. / Esler, W.P. / Amor, P.A. / Bagley, S.W. / Beysen, C. / Carvajal-Gonzalez, S. / Doran, S.D. / Limberakis, C. / Mathiowetz, A.M. ...Griffith, D.A. / Kung, D.W. / Esler, W.P. / Amor, P.A. / Bagley, S.W. / Beysen, C. / Carvajal-Gonzalez, S. / Doran, S.D. / Limberakis, C. / Mathiowetz, A.M. / McPherson, K. / Price, D.A. / Ravussin, E. / Sonnenberg, G.E. / Southers, J.A. / Sweet, L.J. / Turner, S.M. / Vajdos, F.F.
External linksJ. Med. Chem. / PubMed:25423286
MethodsX-ray diffraction
Resolution2.23 - 2.89 Å
Structure data

PDB-4wyo:
Crystal structure of human-yeast chimera acetyl coA carboxylase CT domain bound to Compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.89 Å

PDB-4wz8:
Crystal structure of human-yeast chimera acetyl coA carboxylase CT domain bound to Compound 6
Method: X-RAY DIFFRACTION / Resolution: 2.23 Å

Chemicals

ChemComp-3W2:
2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one

ChemComp-HOH:
WATER

ChemComp-3W7:
1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one

Source
  • saccharomyces cerevisiae (brewer's yeast)
KeywordsLIGASE/LIGASE INHIBITOR / ACC / acetyl-coA / LIGASE-LIGASE INHIBITOR complex

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