3CKP

Crystal structure of BACE-1 in complex with inhibitor

3CKP の概要

• エントリーDOI: 10.2210/pdb3ckp/pdb
• 関連するPDBエントリー: 3CKR
• 分子名称: Beta-secretase 1, CHLORIDE ION, (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide, ... (4 entities in total)
• 機能のキーワード: beta-secretase, aspartyl protease, alternative splicing, 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: 3
• 化学式量合計: 139726.73

構造登録者

Min, K. (登録日: 2008-03-16, 公開日: 2008-06-03, 最終更新日: 2024-10-16)

主引用文献

Park, H.,Min, K.,Kwak, H.-S.,Koo, K.D.,Lim, D.,Seo, S.-W.,Choi, J.-U.,Platt, B.,Choi, D.-Y.
Synthesis, SAR, and X-ray structure of human BACE-1 inhibitors with cyclic urea derivatives
Bioorg.Med.Chem.Lett., 18:2900-2904, 2008

PubMed Abstract: We describe synthesis and evaluation of a series of cyclic urea derivatives with hydroxylethylamine isostere. Modification of P3, P1, and P2' and combination of SAR display a >100-fold increase in potency with good cellular activity (IC(50)=0.15microM) relative to the previously reported compound 3.

PubMed: 18434152
DOI: 10.1016/j.bmcl.2008.03.081

実験手法

X-RAY DIFFRACTION (2.3 Å)