6DMI

A multiconformer ligand model of 5T5 bound to BACE-1

6DMI の概要

• エントリーDOI: 10.2210/pdb6dmi/pdb
• 分子名称: Beta-secretase 1, SODIUM ION, DIMETHYL SULFOXIDE, ... (5 entities in total)
• 機能のキーワード: inhibitor, complex, multiconformer model, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 43943.81

構造登録者

Hudson, B.M.,van Zundert, G.,Keedy, D.,Fonseca, R.,Heliou, A.,Suresh, P.,Borrelli, K.,Day, T.,Fraser, J.S.,van den Bedem, H. (登録日: 2018-06-05, 公開日: 2018-12-19, 最終更新日: 2019-04-24)

• 主引用文献: van Zundert, G.C.P.,Hudson, B.M.,de Oliveira, S.H.P.,Keedy, D.A.,Fonseca, R.,Heliou, A.,Suresh, P.,Borrelli, K.,Day, T.,Fraser, J.S.,van den Bedem, H.; qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.; J. Med. Chem., 61:11183-11198, 2018; PubMed: 30457858; DOI: 10.1021/acs.jmedchem.8b01292

実験手法

X-RAY DIFFRACTION (1.9 Å)