4KE1

Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19

4KE1 の概要

• エントリーDOI: 10.2210/pdb4ke1/pdb
• 関連するPDBエントリー: 4K8S 4K9H 4KE0
• 分子名称: Beta-Secretase 1, IODIDE ION, (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione, ... (5 entities in total)
• 機能のキーワード: alzheimer's disease, aspartic protease, amyloid precursor protein (app), 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: 46850.96

構造登録者

Whittington, D.A.,Long, A.M.,Li, V. (登録日: 2013-04-25, 公開日: 2013-07-03, 最終更新日: 2013-07-17)

• 主引用文献: Pennington, L.D.,Whittington, D.A.,Bartberger, M.D.,Jordan, S.R.,Monenschein, H.,Nguyen, T.T.,Yang, B.H.,Xue, Q.M.,Vounatsos, F.,Wahl, R.C.,Chen, K.,Wood, S.,Citron, M.,Patel, V.F.,Hitchcock, S.A.,Zhong, W.; Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.; Bioorg.Med.Chem.Lett., 23:4459-4464, 2013; PubMed: 23769639; DOI: 10.1016/j.bmcl.2013.05.028

実験手法

X-RAY DIFFRACTION (1.91 Å)