2VJ7

Human BACE-1 in complex with 3-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-5-(2-oxo-1-pyrrolidinyl)benzamide

2VJ7 の概要

• エントリーDOI: 10.2210/pdb2vj7/pdb
• 関連するPDBエントリー: 1FKN 1M4H 1PY1 1SGZ 1TQF 1UJJ 1UJK 1W50 1W51 1XN2 1XN3 1XS7 1YM2 1YM4 2B8L 2B8V 2VA5 2VA6 2VA7 2VIE 2VIJ 2VIY 2VIZ 2VJ6
• 分子名称: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (3 entities in total)
• 機能のキーワード: alternative splicing, beta-site app cleaving enzyme, beta-secretase, aspartyl protease, asp-2, bace-1, zymogen, protease, membrane, hydrolase, memapsin-2, glycoprotein, transmembrane
• 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: 44329.94

構造登録者

Clarke, B.,Demont, E.,Dingwall, C.,Dunsdon, R.,Faller, A.,Hawkins, J.,Hussain, I.,MacPherson, D.,Maile, G.,Matico, R.,Milner, P.,Mosley, J.,Naylor, A.,O'Brien, A.,Redshaw, S.,Riddell, D.,Rowland, P.,Soleil, V.,Smith, K.,Stanway, S.,Stemp, G.,Sweitzer, S.,Theobald, P.,Vesey, D.,Walter, D.S.,Ward, J.,Wayne, G. (登録日: 2007-12-06, 公開日: 2008-01-29, 最終更新日: 2024-10-23)

主引用文献

Clarke, B.,Demont, E.,Dingwall, C.,Dunsdon, R.,Faller, A.,Hawkins, J.,Hussain, I.,Macpherson, D.,Maile, G.,Matico, R.,Milner, P.,Mosley, J.,Naylor, A.,O'Brien, A.,Redshaw, S.,Riddell, D.,Rowland, P.,Soleil, V.,Smith, K.,Stanway, S.,Stemp, G.,Sweitzer, S.,Theobald, P.,Vesey, D.,Walter, D.S.,Ward, J.,Wayne, G.
Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18:1017-, 2008

PubMed Abstract: This paper describes the discovery of non-peptidic, potent, and selective hydroxy ethylamine (HEA) inhibitors of BACE-1 by replacement of the prime side of a lead di-amide 2. Inhibitors with nanosmolar potency and high selectivity were identified. Depending on the nature of the P(1)(') and P(2)(') substituents, two different binding modes were observed in X-ray co-crystal structures.

PubMed: 18166458
DOI: 10.1016/J.BMCL.2007.12.019

実験手法

X-RAY DIFFRACTION (1.6 Å)