Molecular properties of Ca2+ transport through TRPV2 channel: a molecular dynamics simulations study
Mozhgan Alipour1, Behnam Hajipour-Verdom1, Parviz Abdolmaleki1
1Faculty of Biological Sciences, Department of Biophysics, Tarbiat Modares University, Tehran, Iran.
Abstract:
TRPV channels are a category of nonselective cation channels that are activated by heat and ligands and permeate monovalent and divalent ions. The mechanism of Ca2+ transfer through TRPV2 channel is not well known. Here, we investigated the reaction coordination and energy fluctuation of Ca2+ transition in TRPV2 channel by steered molecular dynamics (SMD) simulations and potential of mean force (PMF) calculation. Results showed that electrostatic interactions between Ca2+ and residues of the first and second gates had main roles in ions transfer through the channel. Also, we recognized important amino acids in this path. Moreover, results indicated that enter and exit of calcium ions need to overcome barrier energies in the first and second gates.Communicated by Ramaswamy H. Sarma.
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