5F95

Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide

Summary for 5F95

Related5F94
DescriptorGlycogen synthase kinase-3 beta, 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide (3 entities in total)
Functional Keywordsgsk3b, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationCytoplasm P49841
Total number of polymer chains2
Total molecular weight80404.48
Authors
Lewis, H.A.,Kish, K.,Luo, G.,Dubowchick, G.M. (deposition date: 2015-12-09, release date: 2016-02-03, Last modification date: 2016-02-24)
Primary citation
Luo, G.,Chen, L.,Burton, C.R.,Xiao, H.,Sivaprakasam, P.,Krause, C.M.,Cao, Y.,Liu, N.,Lippy, J.,Clarke, W.J.,Snow, K.,Raybon, J.,Arora, V.,Pokross, M.,Kish, K.,Lewis, H.A.,Langley, D.R.,Macor, J.E.,Dubowchik, G.M.
Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59:1041-1051, 2016
PubMed: 26751161 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.5b01550
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.525 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.24731.2%0.8%2.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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More Biological unit images

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(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (5f95.pdb1.gz [109.91 KB])
Coordinate files for Biological unit (5f95.pdb2.gz [108.58 KB])