3OOT

Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes

3OOT の概要

• エントリーDOI: 10.2210/pdb3oot/pdb
• 関連するPDBエントリー: 3OQF 3OQK
• 分子名称: Renin, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol, ... (4 entities in total)
• 機能のキーワード: renin human, aspartyl protease, renin inhibition, hypertension, hydrolase
• 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: 75891.51

構造登録者

Bocskei, Z. (登録日: 2010-08-31, 公開日: 2010-10-27, 最終更新日: 2024-10-16)

主引用文献

Scheiper, B.,Matter, H.,Steinhagen, H.,Stilz, U.,Bocskei, Z.,Fleury, V.,McCort, G.
Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.
Bioorg.Med.Chem.Lett., 20:6268-6272, 2010

PubMed Abstract: Selective inhibition of the aspartyl protease renin has gained attraction as an interesting approach to control hypertension and associated cardiovascular risk factors given its unique position in the renin-angiotensin system. Using a combination of high-throughput screening, parallel synthesis, X-ray crystallography and structure-based design, we identified and optimized a novel series of potent and non-chiral indole-3-carboxamides with remarkable potency for renin. The most potent compound 5k displays an IC(50) value of 2nM.

PubMed: 20850300
DOI: 10.1016/j.bmcl.2010.08.092

実験手法

X-RAY DIFFRACTION (2.55 Å)