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DOI | 10.1038/ncomms14779 |
Mechanism of the electroneutral sodium/proton antiporter PaNhaP from transition-path shooting | |
Okazaki, Kei-ichi1,2; Woehlert, David3; Warnau, Judith2; Jung, Hendrik2; Yildiz, Oezkan3; Kuehlbrandt, Werner3; Hummer, Gerhard2,4 | |
2019-04-15 | |
发表期刊 | NATURE COMMUNICATIONS
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ISSN | 2041-1723 |
出版年 | 2019 |
卷号 | 10 |
文章类型 | Article |
语种 | 英语 |
国家 | Japan; Germany |
英文摘要 | Na+/H+ antiporters exchange sodium ions and protons on opposite sides of lipid membranes. The electroneutral Na+/H+ antiporter NhaP from archaea Pyrococcus abyssi (PaNhaP) is a functional homolog of the human Na+/H+ exchanger NHE1, which is an important drug target. Here we resolve the Na+ and H+ transport cycle of PaNhaP by transition-path sampling. The resulting molecular dynamics trajectories of repeated ion transport events proceed without bias force, and overcome the enormous time-scale gap between seconds-scale ion exchange and microseconds simulations. The simulations reveal a hydrophobic gate to the extracellular side that opens and closes in response to the transporter domain motion. Weakening the gate by mutagenesis makes the transporter faster, suggesting that the gate balances competing demands of fidelity and efficiency. Transition-path sampling and a committor-based reaction coordinate optimization identify the essential motions and interactions that realize conformational alternation between the two access states in transporter function. |
领域 | 资源环境 |
收录类别 | SCI-E |
WOS记录号 | WOS:000464494100011 |
WOS关键词 | MOLECULAR-DYNAMICS ; ESCHERICHIA-COLI ; TRANSPORT MECHANISM ; NA+/H+ ANTIPORTER ; PH REGULATION ; MEMBRANE ; NHAA ; PROTEIN ; PROTON ; LIPIDS |
WOS类目 | Multidisciplinary Sciences |
WOS研究方向 | Science & Technology - Other Topics |
URL | 查看原文 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/203251 |
专题 | 资源环境科学 |
作者单位 | 1.Natl Inst Nat Sci, Inst Mol Sci, Dept Theoret & Computat Mol Sci, Okazaki, Aichi 4448585, Japan; 2.Max Planck Inst Biophys, Dept Theoret Biophys, D-60438 Frankfurt, Germany; 3.Max Planck Inst Biophys, Dept Struct Biol, D-60438 Frankfurt, Germany; 4.Goethe Univ Frankfurt, Inst Biophys, D-60438 Frankfurt, Germany |
推荐引用方式 GB/T 7714 | Okazaki, Kei-ichi,Woehlert, David,Warnau, Judith,et al. Mechanism of the electroneutral sodium/proton antiporter PaNhaP from transition-path shooting[J]. NATURE COMMUNICATIONS,2019,10. |
APA | Okazaki, Kei-ichi.,Woehlert, David.,Warnau, Judith.,Jung, Hendrik.,Yildiz, Oezkan.,...&Hummer, Gerhard.(2019).Mechanism of the electroneutral sodium/proton antiporter PaNhaP from transition-path shooting.NATURE COMMUNICATIONS,10. |
MLA | Okazaki, Kei-ichi,et al."Mechanism of the electroneutral sodium/proton antiporter PaNhaP from transition-path shooting".NATURE COMMUNICATIONS 10(2019). |
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