2IS0

Crystal structure of human Beta-secretase complexed with inhibitor

2IS0 の概要

• エントリーDOI: 10.2210/pdb2is0/pdb
• 関連するPDBエントリー: 1TQF 2B8V 2IRZ
• 分子名称: Beta-secretase 1, (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZOATE (3 entities in total)
• 機能のキーワード: aspartyl protease, hydrolase
• 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: 45680.38

構造登録者

Munshi, S. (登録日: 2006-10-16, 公開日: 2006-11-14, 最終更新日: 2024-11-06)

主引用文献

Rajapakse, H.A.,Nantermet, P.G.,Selnick, H.G.,Munshi, S.,McGaughey, G.B.,Lindsley, S.R.,Young, M.B.,Lai, M.T.,Espeseth, A.S.,Shi, X.P.,Colussi, D.,Pietrak, B.,Crouthamel, M.C.,Tugusheva, K.,Huang, Q.,Xu, M.,Simon, A.J.,Kuo, L.,Hazuda, D.J.,Graham, S.,Vacca, J.P.
Discovery of oxadiazoyl tertiary carbinamine inhibitors of beta-secretase (BACE-1).
J.Med.Chem., 49:7270-7273, 2006

PubMed Abstract: We describe the discovery and optimization of tertiary carbinamine derived inhibitors of the enzyme beta-secretase (BACE-1). These novel non-transition-state-derived ligands incorporate a single primary amine to interact with the catalytic aspartates of the target enzyme. Optimization of this series provided inhibitors with intrinsic and functional potency comparable to evolved transition state isostere derived inhibitors of BACE-1.

PubMed: 17149856
DOI: 10.1021/jm061046r

実験手法

X-RAY DIFFRACTION (2.2 Å)