4RRS

8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors

4RRS の概要

• エントリーDOI: 10.2210/pdb4rrs/pdb
• 関連するPDBエントリー: 4R5N 4RRN 4RRO
• 分子名称: Beta-secretase 1, NICKEL (II) ION, (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, ... (4 entities in total)
• 機能のキーワード: aspartyl protease, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Membrane; Single-pass type I membrane protein: P56817
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 45873.20

構造登録者

Thomas, A.A.,Hunt, K.W.,Newhouse, B.,Watts, R.J.,Liu, X.,Vigers, G.P.A.,Smith, D.,Rhodes, S.P.,Brown, K.D.,Otten, J.N.,Burkard, M.,Cox, A.A.,Geck Do, M.K.,Dutcher, D.,Rana, S.,DeLisle, R.K.,Regal, K.,Wright, A.D.,Groneberg, R.,Liao, J.,Scearce-Levie, K.,Siu, M.,Purkey, H.E.,Lyssikatos, J.P. (登録日: 2014-11-06, 公開日: 2014-12-03, 最終更新日: 2014-12-31)

• 主引用文献: Thomas, A.A.,Hunt, K.W.,Newhouse, B.,Watts, R.J.,Liu, X.,Vigers, G.,Smith, D.,Rhodes, S.P.,Brown, K.D.,Otten, J.N.,Burkard, M.,Cox, A.A.,Geck Do, M.K.,Dutcher, D.,Rana, S.,DeLisle, R.K.,Regal, K.,Wright, A.D.,Groneberg, R.,Liao, J.,Scearce-Levie, K.,Siu, M.,Purkey, H.E.,Lyssikatos, J.P.; 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.; J.Med.Chem., 57:10112-10129, 2014; PubMed: 25411915; DOI: 10.1021/jm5015132

実験手法

X-RAY DIFFRACTION (1.8 Å)