Molecular dynamics simulations investigate the mechanism of Psalmotoxin 1 regulating gating process of an acid-sensing ion channel 1a at pH 5.5 |
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| Authors: | Hui Yu Lianjuan Yang Lu Liu Xi Zhao Xuri Huang |
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| Institution: | 1. Chemistry Teaching Center, College of Chemistry and Biology, Beihua University, Jilin, People’s Republic of China;2. The Fungal Reference Laboratory of Shanghai Dermatology Hospital, Shanghai, China;3. Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, People’s Republic of China |
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| Abstract: | Acid-sensing ion channel 1a (ASIC1a) is a cation channel activated by protons and causes neuronal death through central nervous system. Psalmotoxin1 (PcTx1) is a gating modifier for ASIC1a. The process of PcTx1 regulating the channel gating from the extracellular domain to the transmembrane domain is unclear. Here we used molecular dynamics (MD) simulations method to investigate how PcTx1 regulates the gating of the ASIC1a. Our results indicated that PcTx1can mainly regulate ASIC1a gating process through hydrogen bonds, which can affect their relative positions of several key domains in ASIC1a, further, a long-range conformational changes path was determined, which is composed of β1, β2, β10, α6, α7, β11, and β12 in ASIC1a. |
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| Keywords: | Psalmotoxin 1 proton ASIC1a molecular dynamics |
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