3VSW

Human renin in complex with compound 8

3VSW の概要

• エントリーDOI: 10.2210/pdb3vsw/pdb
• 関連するPDBエントリー: 3VSX
• 分子名称: Renin, 2-acetamido-2-deoxy-beta-D-glucopyranose, (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide (3 entities in total)
• 機能のキーワード: ras, hypertension, inhibitor, aspartyl protease, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Secreted: P00797
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 76075.84

構造登録者

Takahashi, M.,Hanzawa, H. (登録日: 2012-05-11, 公開日: 2012-07-25, 最終更新日: 2024-10-09)

主引用文献

Nakamura, Y.,Sugita, C.,Meguro, M.,Miyazaki, S.,Tamaki, K.,Takahashi, M.,Nagai, Y.,Nagayama, T.,Kato, M.,Suemune, H.,Nishi, T.
Design and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors
Bioorg.Med.Chem.Lett., 22:4561-4566, 2012

PubMed Abstract: Introduction of the 2,2-dimethyl-4-phenylpiperazin-5-one scaffold into the P(3)-P(1) portion of the (2S,4S,5S)-5-amino-6-dialkylamino-4-hydroxy-2-isopropylhexanamide backbone dramatically increased the renin inhibitory activity without using the interaction to the S(3)(sp) pocket. Compound 31 exhibited >10,000-fold selectivity over other human proteases, and 18.5% oral bioavailability in monkey.

PubMed: 22726934
DOI: 10.1016/j.bmcl.2012.05.092

実験手法

X-RAY DIFFRACTION (3 Å)