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TitleDiscovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator.
Journal, issue, pagesBioorg. Med. Chem., Vol. 28, Page 115232-115232, Year 2020
Publish dateJul 6, 2018 (structure data deposition date)
AuthorsHinklin, R.J. / Baer, B.R. / Boyd, S.A. / Chicarelli, M.D. / Condroski, K.R. / DeWolf Jr., W.E. / Fischer, J. / Frank, M. / Hingorani, G.P. / Lee, P.A. ...Hinklin, R.J. / Baer, B.R. / Boyd, S.A. / Chicarelli, M.D. / Condroski, K.R. / DeWolf Jr., W.E. / Fischer, J. / Frank, M. / Hingorani, G.P. / Lee, P.A. / Neitzel, N.A. / Pratt, S.A. / Singh, A. / Sullivan, F.X. / Turner, T. / Voegtli, W.C. / Wallace, E.M. / Williams, L. / Aicher, T.D.
External linksBioorg. Med. Chem. / PubMed:31818630
MethodsX-ray diffraction
Resolution1.9 - 2.7 Å
Structure data

PDB-6e0e:
Crystal structure of Glucokinase in complex with compound 6
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-6e0i:
Crystal structure of Glucokinase in complex with compound 72
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-GLC:
alpha-D-glucopyranose

ChemComp-HKM:
2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile

ChemComp-HOH:
WATER

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

ChemComp-HKG:
1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1

Source
  • homo sapiens (human)
KeywordsTransferase/Transferase Inhibitor / Glucokinase / glucokinase activator / structure-aided design / structure-based design / type II diabetes / Transferase-Transferase Inhibitor complex

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