Microsecond simulation of human aquaporin 2 reveals structural determinants of water permeability and selectivity

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• 作者：Siladitya Padhi ; U. Deva Priyakumar ; ^{deva@iiit.ac.in}
• 关键词：Molecular dynamics ; Membrane proteins ; Water transport ; Aquaporin
• 刊名：Biochimica et Biophysica Acta (BBA) - Biomembranes
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：1859
• 期：1
• 页码：10-16
• 全文大小：2038 K
• 卷排序：1859

文摘

Water transport in aquaporin AQP2 is single-file and diffusion-limited. An aromatic/arginine constriction serves as both selectivity filter and gate. Water orientation in the channel is governed by water-protein interactions. A mutant is proposed that exhibits altered water orientation and permeability. The mutant offers strategies for modulation of channel activity.