Abstract:
:Ion channels enable diffusion of ions down physiological electrochemical gradients. Modulation of ion permeation is crucial for the physiological functioning of cells, and misregulation of ion channels is linked to a myriad of channelopathies. The ion permeation mechanism in the transient receptor potential (TRP) ion channel family is currently not understood at an atomistic level. In this work, we employed a simulation strategy for ion permeation (molecular-dynamics simulations with bias-exchange metadynamics) to study and compare monovalent (Na(+), K(+)) ion permeation in the open-activated TRP vanniloid-1 (TRPV1) ion channel. Using ∼3.6 μs of simulation trajectories, we obtained atomistic evidence for the nonselective nature of TRPV1. Our analysis shows that solvated monovalent ions permeate through the selectivity filter with comparable energetic barriers via a two-site mechanism. Finally, we confirmed that an intracellular binding site is located between the intracellular gate residues I679 and E684.
journal_name
Biophys Jjournal_title
Biophysical journalauthors
Jorgensen C,Furini S,Domene Cdoi
10.1016/j.bpj.2016.08.009subject
Has Abstractpub_date
2016-09-20 00:00:00pages
1214-1222issue
6eissn
0006-3495issn
1542-0086pii
S0006-3495(16)30696-8journal_volume
111pub_type
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