3LHG

Bace1 in complex with the aminohydantoin Compound 4g

3LHG の概要

• エントリーDOI: 10.2210/pdb3lhg/pdb
• 分子名称: Beta-secretase 1, (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one (3 entities in total)
• 機能のキーワード: inhibitor, aminohydantoin, hydrolase
• 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: 46819.36

構造登録者

Olland, A.M. (登録日: 2010-01-22, 公開日: 2010-04-21, 最終更新日: 2024-10-09)

主引用文献

Zhou, P.,Li, Y.,Fan, Y.,Wang, Z.,Chopra, R.,Olland, A.,Hu, Y.,Magolda, R.L.,Pangalos, M.,Reinhart, P.H.,Turner, M.J.,Bard, J.,Malamas, M.S.,Robichaud, A.J.
Pyridinyl aminohydantoins as small molecule BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20:2326-2329, 2010

PubMed Abstract: A novel class of pyridinyl aminohydantoins was designed and prepared as highly potent BACE1 inhibitors. Compound (S)-4g showed excellent potency with IC(50) of 20 nM for BACE1. X-ray crystallography indicated that the interaction between pyridine nitrogen and the tryptophan Trp76 was a key feature in the S2' region of the enzyme that contributed to increased potency.

PubMed: 20202842
DOI: 10.1016/j.bmcl.2010.01.136

実験手法

X-RAY DIFFRACTION (2.1 Å)