5QCV

Crystal structure of BACE complex with BMC023

5QCV の概要

• エントリーDOI: 10.2210/pdb5qcv/pdb
• Group deposition: Crystal Structures of Beta-Secretase 1 with Bound Ligands (G_1002044)
• 分子名称: Beta-secretase 1, (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione (3 entities in total)
• 機能のキーワード: hydroloase, d3r, bace, ligand docking, 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: 135861.05

構造登録者

Rondeau, J.M.,Shao, C.,Yang, H.,Burley, S.K. (登録日: 2017-12-01, 公開日: 2020-06-03, 最終更新日: 2021-02-10)

• 主引用文献: Parks, C.D.,Gaieb, Z.,Chiu, M.,Yang, H.,Shao, C.,Walters, W.P.,Jansen, J.M.,McGaughey, G.,Lewis, R.A.,Bembenek, S.D.,Ameriks, M.K.,Mirzadegan, T.,Burley, S.K.,Amaro, R.E.,Gilson, M.K.; D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.; J.Comput.Aided Mol.Des., 34:99-119, 2020; PubMed: 31974851; DOI: 10.1007/s10822-020-00289-y

実験手法

X-RAY DIFFRACTION (2.25 Å)