Acetylcholine receptor pore permeability studied by molecular dynamics simulation |
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Authors: | K V Shaitan A Li K B Tereshkina M P Kirpichnikov |
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Institution: | (1) Moscow State University, Moscow, 119992, Russia |
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Abstract: | A dynamic model of the closed-state pore of an acetylcholine receptor (five M2 α-helices stabilized with a (CH2)105 ring) is used to examine the migration of uncharged and charged probe particles equivalent to a hexahydrated sodium ion (van der Waals diameter 7.27 Å) propelled by varied external force along the channel axis. Ion movement through the pore is hindered by steric constraints and electrostatic interactions. The van der Waals gate is formed by helix residues 13′ (A-Val255, B-Val261, C-Val269, D-Val255, and E-Ile264), whereas the negatively charged residues in the upper part of the channel are important for ion selectivity. |
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Keywords: | acetylcholine receptor ion channels pore gate molecular dynamics |
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