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Ion channel TRPV1 is a protein that takes part in the work of sensory systems of cells. It responds to a wide range of physical and chemical stimuli and depending on that modulates ion and water molecule transport through cellular membrane. Detailed study of the water molecules behavior inside the TRPV1 channel can reveal the mechanisms of its activity

Molecular dynamics (MD) simulation of the open TRPV1 channel embedded into the fully hydrated lipid bilayer were performed and analysed in this work. It was shown that water has very heterogeneous spatial distribution near the so called channel “lower gate”: it forms compact areas localized near some polar groups of the protein due to the two factors: formation of water-protein hydrogen bonds and the effect of excluded volume. Residence time of water molecules in such areas is at least 2-5 times higher than that measured for similar groups at the protein surface. The water molecules localized near the polar groups of Asn676 residues may play particular role in TRPV1 functionality. They hydrate the lower gate mouth, that is formed by hydrophobic Ile679 residues. Due to mobility of their side chains, Asn676 can influence hydration of the lower gate and thus control water conductivity of the channel.

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