Science Blog of Dr. Yuan分享 This blog is mainly on Molecular molecular modelling and simulations


The principle of GPCR Ligand specificity

已有 2114 次阅读 2015-5-13 14:53 |系统分类:科研笔记

Yuan S*, Palczewski K, Peng Q, Kolinski M, Vogel H,* and Filipek S*

Angew. Chem. Int. Edt. (2015) DOI: 10.1002/anie.201501742

Full Text

G-protein-coupled receptors (GPCRs) are important targets for treating severe diseases. However why certain molecules act as activators whereas others, with similar structures, block GPCR activation, is poorly understood since the same molecule can activate one receptor subtype while blocking another closely related receptor. To shed light on these central questions, we used all-atom, long-time-scale molecular dynamics simulations on the κ-opioid and μ-opioid receptors (κOR and μOR). We found that water molecules penetrating into the receptor interior mediate the activating versus blocking effects of a particular ligand–receptor interaction. Both the size and the flexibility of the bound ligand regulated water influx into the receptor. The solvent-accessible inner surface area was found to be a parameter that can help predict the function of the bound ligand.

上一篇:WATsite, a free useful tool for hydration site prediction
下一篇:do we really need expensive calculation for binding dG?
收藏 IP: 221.224.88.*| 热度|


该博文允许注册用户评论 请点击登录 评论 (0 个评论)



Archiver|手机版|科学网 ( 京ICP备07017567号-12 )

GMT+8, 2022-11-28 19:04

Powered by

Copyright © 2007- 中国科学报社