4JH0

Crystal structure of dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2) (DPP-IV-WT) complex with bms-767778 AKA 2-(3-(aminomethyl)-4-(2,4- dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4- b]pyridin-6-yl)-n,n-dimethylacetamide

Summary for 4JH0

• Entry DOI: 10.2210/pdb4jh0/pdb
• Descriptor: Dipeptidyl peptidase 4, 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide (3 entities in total)
• Functional Keywords: exopeptidase, alpha/beta hydrolase fold, beta barrel, beta propeller, dpp-iv, dimer, hydrolase
• Biological source: Homo sapiens (human)
• Cellular location: Dipeptidyl peptidase 4 soluble form: Secreted. Cell membrane; Single-pass type II membrane protein: P27487
• Total number of polymer chains: 2
• Total formula weight: 169739.82

Authors

Klei, H.E. (deposition date: 2013-03-04, release date: 2013-09-04, Last modification date: 2013-10-09)

• Primary citation: Devasthale, P.,Wang, Y.,Wang, W.,Fevig, J.,Feng, J.,Wang, A.,Harrity, T.,Egan, D.,Morgan, N.,Cap, M.,Fura, A.,Klei, H.E.,Kish, K.,Weigelt, C.,Sun, L.,Levesque, P.,Moulin, F.,Li, Y.X.,Zahler, R.,Kirby, M.S.,Hamann, L.G.; Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).; J.Med.Chem., 56:7343-7357, 2013; PubMed: 23964740; DOI: 10.1021/jm4008906

Experimental method

X-RAY DIFFRACTION (2.35 Å)