5YGY

Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide

5YGY の概要

• エントリーDOI: 10.2210/pdb5ygy/pdb
• 分子名称: Beta-secretase 1, IODIDE ION, GLYCEROL, ... (5 entities in total)
• 機能のキーワード: beta-site amyloid precursor protein cleaving enzyme 1, 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: 47687.20

構造登録者

Fuchino, K.,Mitsuoka, Y.,Masui, M.,Kurose, N.,Yoshida, S.,Komano, K.,Yamamoto, T.,Ogawa, M.,Unemura, C.,Hosono, M.,Ito, H.,Sakaguchi, G.,Ando, S.,Ohnishi, S.,Kido, Y.,Fukushima, T.,Miyajima, H.,Hiroyama, S.,Koyabu, K.,Dhuyvetter, D.,Borghys, H.,Gijsen, H.,Yamano, Y.,Iso, Y.,Kusakabe, K. (登録日: 2017-09-27, 公開日: 2018-05-23, 最終更新日: 2023-11-22)

• 主引用文献: Fuchino, K.,Mitsuoka, Y.,Masui, M.,Kurose, N.,Yoshida, S.,Komano, K.,Yamamoto, T.,Ogawa, M.,Unemura, C.,Hosono, M.,Ito, H.,Sakaguchi, G.,Ando, S.,Ohnishi, S.,Kido, Y.,Fukushima, T.,Miyajima, H.,Hiroyama, S.,Koyabu, K.,Dhuyvetter, D.,Borghys, H.,Gijsen, H.J.M.,Yamano, Y.,Iso, Y.,Kusakabe, K.I.; Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain; J. Med. Chem., 61:5122-5137, 2018; PubMed: 29733614; DOI: 10.1021/acs.jmedchem.8b00002

実験手法

X-RAY DIFFRACTION (2.3 Å)