4RCE

Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2

4RCE の概要

• エントリーDOI: 10.2210/pdb4rce/pdb
• 関連するPDBエントリー: 4RCD 4RCF
• 分子名称: Beta-secretase 1, (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, IODIDE ION, ... (4 entities in total)
• 機能のキーワード: aspartic protease, alzheimer's disease, app, amyloid precursor protein, brain, 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: 46619.63

構造登録者

Whittington, D.A.,Long, A.M. (登録日: 2014-09-15, 公開日: 2014-12-24, 最終更新日: 2015-01-14)

• 主引用文献: Epstein, O.,Bryan, M.C.,Cheng, A.C.,Derakhchan, K.,Dineen, T.A.,Hickman, D.,Hua, Z.,Human, J.B.,Kreiman, C.,Marx, I.E.,Weiss, M.M.,Wahl, R.C.,Wen, P.H.,Whittington, D.A.,Wood, S.,Zheng, X.M.,Fremeau, R.T.,White, R.D.,Patel, V.F.; Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors.; J.Med.Chem., 57:9796-9810, 2014; PubMed: 25389560; DOI: 10.1021/jm501266w

実験手法

X-RAY DIFFRACTION (2.4 Å)