3BRA

BACE-1 complexed with compound 1

3BRA の概要

• エントリーDOI: 10.2210/pdb3bra/pdb
• 関連するPDBエントリー: 1FKN
• 分子名称: Beta-secretase 1, 4-(2-aminoethyl)phenol (3 entities in total)
• 機能のキーワード: alzheimer's disease, aspartic protease, beta-secretase, memapsin 2, fragment screen, alternative splicing, aspartyl protease, glycoprotein, hydrolase, membrane, 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: 45691.19

構造登録者

Kuglstatter, A.,Hennig, M. (登録日: 2007-12-21, 公開日: 2008-03-11, 最終更新日: 2024-10-30)

主引用文献

Kuglstatter, A.,Stahl, M.,Peters, J.U.,Huber, W.,Stihle, M.,Schlatter, D.,Benz, J.,Ruf, A.,Roth, D.,Enderle, T.,Hennig, M.
Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18:1304-1307, 2008

PubMed Abstract: Fragment screening revealed that tyramine binds to the active site of the Alzheimer's disease drug target BACE-1. Hit expansion by selection of compounds from the Roche compound library identified tyramine derivatives with improved binding affinities as monitored by surface plasmon resonance. X-ray structures show that the amine of the tyramine fragment hydrogen-bonds to the catalytic water molecule. Structure-guided ligand design led to the synthesis of further low molecular weight compounds that are starting points for chemical leads.

PubMed: 18226904
DOI: 10.1016/j.bmcl.2008.01.032

実験手法

X-RAY DIFFRACTION (2.3 Å)