5QCQ

Crystal structure of BACE complex with BMC025

5QCQ の概要

• エントリーDOI: 10.2210/pdb5qcq/pdb
• Group deposition: Crystal Structures of Beta-Secretase 1 with Bound Ligands (G_1002044)
• 分子名称: Beta-secretase 1, (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide (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: 135795.23

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 Abstract: The Drug Design Data Resource (D3R) aims to identify best practice methods for computer aided drug design through blinded ligand pose prediction and affinity challenges. Herein, we report on the results of Grand Challenge 4 (GC4). GC4 focused on proteins beta secretase 1 and Cathepsin S, and was run in an analogous manner to prior challenges. In Stage 1, participant ability to predict the pose and affinity of BACE1 ligands were assessed. Following the completion of Stage 1, all BACE1 co-crystal structures were released, and Stage 2 tested affinity rankings with co-crystal structures. We provide an analysis of the results and discuss insights into determined best practice methods.

PubMed: 31974851
DOI: 10.1007/s10822-020-00289-y

実験手法

X-RAY DIFFRACTION (1.97 Å)