4LKO

Crystal structure of human DPP-IV in complex with BMS-744891

4LKO の概要

• エントリーDOI: 10.2210/pdb4lko/pdb
• 関連するPDBエントリー: 4JH0
• 分子名称: Dipeptidyl peptidase 4, 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one (3 entities in total)
• 機能のキーワード: exopeptidase, beta barrel, alpha/beta hydrolase fold, 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: 169685.77

構造登録者

Klei, H.E. (登録日: 2013-07-08, 公開日: 2013-09-04, 最終更新日: 2024-10-30)

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 Abstract: Optimization of a 5-oxopyrrolopyridine series based upon structure-activity relationships (SARs) developed from our previous efforts on a number of related bicyclic series yielded compound 2s (BMS-767778) with an overall activity, selectivity, efficacy, PK, and developability profile suitable for progression into the clinic. SAR in the series and characterization of 2s are described.

PubMed: 23964740
DOI: 10.1021/jm4008906

実験手法

X-RAY DIFFRACTION (2.43 Å)