Structure of human DPP-IV with HTS hit (2S,3S,11bS)-3-Butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine (entry 3OC0 superseeds 3KWH 12-Jan-2010)
Revelation date
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25-Aug-2010
Family
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DPP4N_Peptidase_S9: there are 829 genes in this family, 179 structure(s)
Hennig, M., Stihle, M., Thoma, R. Discovery of carmegliptin: a potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
Design, synthesis, and SAR are described for a class of DPP-IV inhibitors based on aminobenzo[a]quinolizines with non-aromatic substituents in the S1 specificity pocket. One representative thereof, carmegliptin (8p), was chosen for clinical development. Its X-ray structure in complex with the enzyme and early efficacy data in animal models of type 2 diabetes are also presented.
Representative scheme of DPP4N_Peptidase_S9 structure and an image from PDBsum server
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Databases
PDB-Sum
3OC0 Previously Class, Architecture, Topology and Homologous superfamily - PDB-Sum server
FSSP
3OC0Fold classification based on Structure-Structure alignment of Proteins - FSSP server
