5VPM

Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol

5VPM の概要

• エントリーDOI: 10.2210/pdb5vpm/pdb
• 分子名称: Renin, 2-acetamido-2-deoxy-beta-D-glucopyranose, methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate, ... (5 entities in total)
• 機能のキーワード: renin inhibitor, biphenyl, hypertension, cyp 3a4, 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: 75621.15

構造登録者

Concha, N.,Zhao, B. (登録日: 2017-05-05, 公開日: 2017-10-18, 最終更新日: 2024-10-23)

主引用文献

Lawhorn, B.G.,Tran, T.,Hong, V.S.,Morgan, L.A.,Le, B.T.,Harpel, M.R.,Jolivette, L.,Diaz, E.,Schwartz, B.,Gross, J.W.,Tomaszek, T.,Semus, S.,Concha, N.,Smallwood, A.,Holt, D.A.,Kallander, L.S.
Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27:4838-4843, 2017

PubMed Abstract: Discovery of potent renin inhibitors which contain a simplified alkylamino Asp-binding group and exhibit improved selectivity for renin over Cyp3A4 is described. Structure-function results in this series are rationalized based on analysis of selected compounds bound to renin, and the contribution of each molecular feature leading to the reduced P450 inhibition is quantified.

PubMed: 28985999
DOI: 10.1016/j.bmcl.2017.09.046

実験手法

X-RAY DIFFRACTION (2.9 Å)