4I0Z

Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates

4I0Z の概要

• エントリーDOI: 10.2210/pdb4i0z/pdb
• 関連するPDBエントリー: 4HZI 4I0D 4I0E 4I0F 4I0G 4I10 4I12 4I1C
• 分子名称: 2-{(1S)-1-[(6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1-YL)AMINO]-2-PHENYLETHYL}-4-OXO-1,4-DIHYDROPYRIMIDINE-5-CARBONITRILE, 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile, ZINC ION, ... (4 entities in total)
• 機能のキーワード: aspartic protease, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Membrane; Single-pass type I membrane protein: P56817
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 46138.67

構造登録者

Lougheed, J.C.,Brecht, E.,Yao, N.H. (登録日: 2012-11-19, 公開日: 2013-03-06, 最終更新日: 2013-04-24)

• 主引用文献: Bowers, S.,Xu, Y.Z.,Yuan, S.,Probst, G.D.,Hom, R.K.,Chan, W.,Konradi, A.W.,Sham, H.L.,Zhu, Y.L.,Beroza, P.,Pan, H.,Brecht, E.,Yao, N.,Lougheed, J.,Tam, D.,Ren, Z.,Ruslim, L.,Bova, M.P.,Artis, D.R.; Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.; Bioorg.Med.Chem.Lett., 23:2181-2186, 2013; PubMed: 23465612; DOI: 10.1016/j.bmcl.2013.01.103

実験手法

X-RAY DIFFRACTION (1.8 Å)