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跨膜α螺旋中骨架的快速集体运动对水通道蛋白的水转运至关重要。

Fast collective motions of backbone in transmembrane α helices are critical to water transfer of aquaporin.

机构信息

National Center for Magnetic Resonance in Wuhan, Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan 430071, P. R. China.

University of Chinese Academy of Sciences, Beijing 100049, P. R. China.

出版信息

Sci Adv. 2024 May 10;10(19):eade9520. doi: 10.1126/sciadv.ade9520. Epub 2024 May 8.

DOI:10.1126/sciadv.ade9520
PMID:38718112
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11078191/
Abstract

Fast collective motions are widely present in biomolecules, but their functional relevance remains unclear. Herein, we reveal that fast collective motions of backbone are critical to the water transfer of aquaporin Z (AqpZ) by using solid-state nuclear magnetic resonance (ssNMR) spectroscopy and molecular dynamics (MD) simulations. A total of 212 residue site-specific dipolar order parameters and 158 N spin relaxation rates of the backbone are measured by combining the C- and H-detected multidimensional ssNMR spectra. Analysis of these experimental data by theoretic models suggests that the small-amplitude (~10°) collective motions of the transmembrane α helices on the nanosecond-to-microsecond timescales are dominant for the dynamics of AqpZ. The MD simulations demonstrate that these collective motions are critical to the water transfer efficiency of AqpZ by facilitating the opening of the channel and accelerating the water-residue hydrogen bonds renewing in the selectivity filter region.

摘要

快速集体运动广泛存在于生物分子中，但它们的功能相关性尚不清楚。本文通过固态核磁共振（ssNMR）光谱和分子动力学（MD）模拟揭示了骨架的快速集体运动对水通道蛋白 Z（AqpZ）的水传递至关重要。通过结合 C 和 H 检测多维 ssNMR 光谱，共测量了 212 个残基特异性偶极顺序参数和 158 个 N 自旋弛豫率。通过理论模型对这些实验数据的分析表明，跨膜α螺旋在纳秒到微秒时间尺度上的小振幅（~10°）集体运动对于 AqpZ 的动力学是主要的。MD 模拟表明，这些集体运动通过促进通道打开和加速选择性过滤器区域中水分子残基氢键的更新，对 AqpZ 的水传递效率至关重要。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/810d289afce9/sciadv.ade9520-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/b61c11ae7d5c/sciadv.ade9520-f1.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/d8966f76fed5/sciadv.ade9520-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/fa8e1d451997/sciadv.ade9520-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/2f30dd51f089/sciadv.ade9520-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/810d289afce9/sciadv.ade9520-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/b61c11ae7d5c/sciadv.ade9520-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/812bf80189e2/sciadv.ade9520-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/e962b649586e/sciadv.ade9520-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/d5bd8629c010/sciadv.ade9520-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/d8966f76fed5/sciadv.ade9520-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/fa8e1d451997/sciadv.ade9520-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/2f30dd51f089/sciadv.ade9520-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3d2/11078191/810d289afce9/sciadv.ade9520-f8.jpg

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