2QU2

BACE1 with Compound 1

2QU2 の概要

• エントリーDOI: 10.2210/pdb2qu2/pdb
• 関連するPDBエントリー: 2QU3
• 分子名称: Beta-secretase 1, N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide (3 entities in total)
• 機能のキーワード: bace1, inhibitor, acylguanidine, alternative splicing, aspartyl protease, glycoprotein, hydrolase, membrane, protease, transmembrane, zymogen
• 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: 46759.35

構造登録者

Chopra, R. (登録日: 2007-08-03, 公開日: 2008-08-05, 最終更新日: 2024-10-30)

主引用文献

Fobare, W.F.,Solvibile, W.R.,Robichaud, A.J.,Malamas, M.S.,Manas, E.,Turner, J.,Hu, Y.,Wagner, E.,Chopra, R.,Cowling, R.,Jin, G.,Bard, J.
Thiophene substituted acylguanidines as BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 17:5353-5356, 2007

PubMed Abstract: A series of thiophene-substituted acylguanidines were designed from a pyrrole substituted acylguanidine HTS lead. This template allowed a greater flexibility, through differential Suzuki couplings, to explore the binding site of BACE1 and to enhance the inhibitory potencies. This exploration provided a 25-fold enhancement in potency to yield compound 10a, which was 150 nM in a BACE1 FRET assay.

PubMed: 17761418
DOI: 10.1016/j.bmcl.2007.08.010

実験手法

X-RAY DIFFRACTION (2.6 Å)