5QCU

Crystal structure of BACE complex with BMC022

5QCU の概要

• エントリーDOI: 10.2210/pdb5qcu/pdb
• Group deposition: Crystal Structures of Beta-Secretase 1 with Bound Ligands (G_1002044)
• 分子名称: Beta-secretase 1, (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide (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: 135816.07

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 (1.951 Å)