Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (14): 1639-1644. Previous Articles     Next Articles

Full Papers

多尺度分子模拟研究来自于无类囊体蓝藻的五聚体门控离子通道门控机理

于辉,李卓,赵熹,黄旭日*   

  1. (吉林大学理论化学研究所 理论化学计算国家重点实验室 长春 130061)
  • 投稿日期:2010-11-04 修回日期:2011-01-10 发布日期:2011-01-24
  • 通讯作者: 黄旭日 E-mail:huangxr@mail.jlu.edu.cn; tcclab@gmail.com

Multi-scale Molecular Simulations Study on the Gating Mechanism in a Pentameric Ligand-gated Ion Channel from Gloebacter Violaceus

YU Hui, LI Zhuo, ZHAO Xi, HUANG Xu-Ri   

  1. (State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130061)
  • Received:2010-11-04 Revised:2011-01-10 Published:2011-01-24

Pentameric ligand-gated ion channels belong to an important family of membrane proteins and play key roles in physiological processes. Based on the X-ray structure of prokaryotic pentameric ligand-gated ion channels from Gloebacter violaceus (GLIC), we performed a total of 1.05 µs coarse-grained molecular simulations, combining with atomic-level molecular simulation, and observed the pore closure and corresponding quaternary twist. We found that the pore closure by a concerted motion of rotating-tilting (toward the pore) of helices M2. Combining with previous experimental results, a model of describing the conformational transition for channel gating process is derived from our simulations: the top of the M2 helix occurs large conformational fluctuations, followed by a global conformational changes of the whole subunit|this process passes from one subunit to the neighbor one, finally, leading to the entire channel conformational changes, such as a “chain-reaction”.

Key words: pentameric ligand-gated ion channel, gating, coarse-grained