脂质双分子层中 aquaporin-1 水通道的分子动力学研究

Molecular dynamics study of aquaporin-1 water channel in a lipid bilayer.

作者信息

Zhu F, Tajkhorshid E, Schulten K

机构信息

Beckman Institute, University of Illinois at Urbana-Champaign, 405 N. Mathews, Urbana, IL 61801, USA.

出版信息

FEBS Lett. 2001 Aug 31;504(3):212-8. doi: 10.1016/s0014-5793(01)02749-1.

DOI:10.1016/s0014-5793(01)02749-1

PMID:11532456

Abstract

The aquaporin-1 water channel was modeled in a palmitoyl-oleoyl-phosphatidyl-choline lipid bilayer, by means of molecular dynamics simulations. Interaction of the protein with the membrane and inter-monomer interactions were analyzed. Structural features of the channel important for its biological function, including the Asn-Pro-Ala (NPA) motifs, and the diffusion of water molecules into the channels, were investigated. Simulations revealed the formation of single file water inside the channels for certain relative positions of the NPA motifs.

摘要

通过分子动力学模拟，在棕榈酰油酰磷脂酰胆碱脂质双分子层中对水通道蛋白-1水通道进行了建模。分析了该蛋白质与膜的相互作用以及单体间的相互作用。研究了对其生物学功能至关重要的通道结构特征，包括天冬酰胺-脯氨酸-丙氨酸（NPA）基序，以及水分子向通道内的扩散。模拟揭示了在NPA基序的某些相对位置时通道内单排水分子的形成。