5HD0

BACE-1 in complex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium

5HD0 の概要

• エントリーDOI: 10.2210/pdb5hd0/pdb
• 関連するPDBエントリー: 5HDU 5HDV 5HDX 5HDZ 5HE4 5HE5 5HE7
• 分子名称: Beta-secretase 1, L(+)-TARTARIC ACID, 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, ... (4 entities in total)
• 機能のキーワード: aspartyl protease, beta-site amyloid precursor protein cleaving enzyme 1, beta-site app cleaving enzyme 1, 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: 2
• 化学式量合計: 93695.00

構造登録者

Orth, P. (登録日: 2016-01-04, 公開日: 2016-03-16, 最終更新日: 2016-04-27)

• 主引用文献: Mandal, M.,Wu, Y.,Misiaszek, J.,Li, G.,Buevich, A.,Caldwell, J.P.,Liu, X.,Mazzola, R.D.,Orth, P.,Strickland, C.,Voigt, J.,Wang, H.,Zhu, Z.,Chen, X.,Grzelak, M.,Hyde, L.A.,Kuvelkar, R.,Leach, P.T.,Terracina, G.,Zhang, L.,Zhang, Q.,Michener, M.S.,Smith, B.,Cox, K.,Grotz, D.,Favreau, L.,Mitra, K.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Kennedy, M.E.,Parker, E.M.,Cumming, J.N.,Stamford, A.W.; Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.; J.Med.Chem., 59:3231-3248, 2016; PubMed: 26937601; DOI: 10.1021/acs.jmedchem.5b01995

実験手法

X-RAY DIFFRACTION (1.65 Å)