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

4JH0 の概要

• エントリーDOI: 10.2210/pdb4jh0/pdb
• 分子名称: 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)
• 機能のキーワード: exopeptidase, alpha/beta hydrolase fold, beta barrel, beta propeller, dpp-iv, dimer, hydrolase
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Dipeptidyl peptidase 4 soluble form: Secreted. Cell membrane; Single-pass type II membrane protein: P27487
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 169739.82

構造登録者

Klei, H.E. (登録日: 2013-03-04, 公開日: 2013-09-04, 最終更新日: 2013-10-09)

• 主引用文献: 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

実験手法

X-RAY DIFFRACTION (2.35 Å)