6DHC

X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand

6DHC の概要

• エントリーDOI: 10.2210/pdb6dhc/pdb
• 分子名称: Beta-secretase 1, (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, GLYCEROL, ... (6 entities in total)
• 機能のキーワード: bace1, memepsin 2, hydrolase
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 3
• 化学式量合計: 149529.38

構造登録者

Mesecar, A.D.,Lendy, E.K. (登録日: 2018-05-19, 公開日: 2018-07-25, 最終更新日: 2020-01-01)

• 主引用文献: Ghosh, A.K.,Ghosh, K.,Brindisi, M.,Lendy, E.K.,Yen, Y.C.,Kumaragurubaran, N.,Huang, X.,Tang, J.,Mesecar, A.D.; Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand.; Bioorg. Med. Chem. Lett., 28:2605-2610, 2018; PubMed: 29970308; DOI: 10.1016/j.bmcl.2018.06.045

実験手法

X-RAY DIFFRACTION (2.85 Å)