5QCS

Crystal structure of BACE complex with BMC024

5QCS の概要

• エントリーDOI: 10.2210/pdb5qcs/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-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE (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: 135876.24

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 (2.31 Å)