4FM8

Crystal Structure of BACE with Compound 12a

4FM8 の概要

• エントリーDOI: 10.2210/pdb4fm8/pdb
• 分子名称: Beta-secretase 1, (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, ZINC ION, ... (5 entities in total)
• 機能のキーワード: aspartyl 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: 45745.80

構造登録者

Vajdos, F.F.,Varghese, A.H. (登録日: 2012-06-15, 公開日: 2012-10-03, 最終更新日: 2013-06-19)

• 主引用文献: Brodney, M.A.,Barreiro, G.,Ogilvie, K.,Hajos-Korcsok, E.,Murray, J.,Vajdos, F.,Ambroise, C.,Christoffersen, C.,Fisher, K.,Lanyon, L.,Liu, J.,Nolan, C.E.,Withka, J.M.,Borzilleri, K.A.,Efremov, I.,Oborski, C.E.,Varghese, A.,O'Neill, B.T.; Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.; J.Med.Chem., 55:9224-9239, 2012; PubMed: 22984865; DOI: 10.1021/jm3009426

実験手法

X-RAY DIFFRACTION (1.9 Å)