4RYC

RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR

4RYC の概要

• エントリーDOI: 10.2210/pdb4ryc/pdb
• 関連するPDBエントリー: 4RYG
• 分子名称: Renin, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide, ... (6 entities in total)
• 機能のキーワード: hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens
• 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: 76217.99

構造登録者

Ostermann, N. (登録日: 2014-12-15, 公開日: 2015-03-25, 最終更新日: 2024-11-06)

主引用文献

Lorthiois, E.,Cumin, F.,Ehrhardt, C.,Kosaka, T.,Sellner, H.,Ostermann, N.,Francotte, E.,Wagner, T.,Maibaum, J.
trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: Prime site exploration using an amino linker.
Bioorg.Med.Chem.Lett., 25:1782-1786, 2015

PubMed Abstract: Recently, we reported on the discovery of (3S,4S)-disubstituted pyrrolidines (e.g., 2) as inhibitors of the human aspartyl protease renin. In our effort to further expand the scope of this novel class of direct renin inhibitors, a new sub-series was designed in which the prime site substituents are linked to the pyrrolidine core by a (3S)-amino functional group. In particular, analogs bearing the corresponding sulfonamide spacer (50, 51 and 54a) demonstrated a pronounced increase in in vitro potency compared to compound 2.

PubMed: 25782742
DOI: 10.1016/j.bmcl.2015.02.039

実験手法

X-RAY DIFFRACTION (2.45 Å)