5YGX

Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide

5YGX の概要

• エントリーDOI: 10.2210/pdb5ygx/pdb
• 分子名称: Beta-secretase 1, IODIDE ION, GLYCEROL, ... (6 entities in total)
• 機能のキーワード: beta secretase, hydrolase-inhibitor complex, 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: 47644.82

構造登録者

Nakahara, K.,Fuchino, K.,Komano, K.,Asada, N.,Tadano, G.,Hasegawa, T.,Yamamoto, T.,Sako, Y.,Ogawa, M.,Unemura, C.,Hosono, M.,Sakaguchi, G.,Ando, S.,Ohnishi, S.,Kido, Y.,Fukushima, T.,Dhuyvetter, D.,Borghys, H.,Gijsen, H.,Yamano, Y.,Iso, Y.,Kusakabe, K. (登録日: 2017-09-27, 公開日: 2018-08-08, 最終更新日: 2023-11-22)

• 主引用文献: Nakahara, K.,Fuchino, K.,Komano, K.,Asada, N.,Tadano, G.,Hasegawa, T.,Yamamoto, T.,Sako, Y.,Ogawa, M.,Unemura, C.,Hosono, M.,Ito, H.,Sakaguchi, G.,Ando, S.,Ohnishi, S.,Kido, Y.,Fukushima, T.,Dhuyvetter, D.,Borghys, H.,Gijsen, H.J.M.,Yamano, Y.,Iso, Y.,Kusakabe, K.I.; Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization; J. Med. Chem., 61:5525-5546, 2018; PubMed: 29775538; DOI: 10.1021/acs.jmedchem.8b00011

実験手法

X-RAY DIFFRACTION (2.2 Å)