Coupling between inter-helical hydrogen bonding and water dynamics in a proton transporter
Coupling between inter-helical hydrogen bonding and water dynamics in a proton transporter
复制标题
DOI：
10.1016/j.jsb.2014.02.010
复制
发表时间：
2014-04-01
影响因子：
3
通讯作者：
Bondar, Ana-Nicoleta
中科院分区：
文献类型：
--
作者：
del Val, Coral;Bondar, Luiza;Bondar, Ana-Nicoleta
质子泵的长距离质子转移以离散步骤进行，可能涉及蛋白质侧链和水分子的直接参与，以及质子化变化与蛋白质基质结构重排的耦合。在这里，我们探讨螺旋间氢键在长距离蛋白质构象耦合和内部水分子动力学中的作用。通过对野生型和九种不同细菌视紫红质突变体的分子动力学模拟，我们发现螺旋内和螺旋间氢键是局部蛋白质结构、动力学和水相互作用的重要决定因素。基于分子动力学和生物信息学分析，我们确定了参与控制局部构象动力学的天冬氨酸/苏氨酸螺旋间氢键基序。螺旋间氢键的扰动可能会导致水动力学的快速变化。 (C) 2014 年，爱思唯尔公司出版
Long-distance proton transfers by proton pumps occurs in discrete steps that may involve the direct participation of protein sidechains and water molecules, and coupling of protonation changes to structural rearrangements of the protein matrix. Here we explore the role of inter-helical hydrogen bonding in long distance protein conformational coupling and dynamics of internal water molecules. From molecular dynamics simulations of wild type and nine different bacteriorhodopsin mutants we find that both intra- and inter-helical hydrogen bonds are important determinants of the local protein structure, dynamics, and water interactions. Based on molecular dynamics and bioinformatics analyses, we identify an aspartate/threonine inter-helical hydrogen-bonding motif involved in controlling the local conformational dynamics. Perturbation of inter-helical hydrogen bonds can couple to rapid changes in water dynamics. (C) 2014 Published by Elsevier Inc.