The open gate of the K(V)1.2 channel: quantum calculations show the key role of hydration.

ABSTRACT: The open gate of the Kv1.2 voltage-gated potassium channel can just hold a hydrated K(+) ion. Quantum calculations starting from the x-ray coordinates of the channel confirm this, showing little change from the x-ray coordinates for the protein. Water molecules not in the x-ray coordinates, and the ion itself, are placed by the calculation. The water molecules, including their orientation and hydrogen bonding, with and without an ion, are critical for the path of the ion, from the solution to the gate. A sequence of steps is postulated in which the potential experienced by the ion in the pore is influenced by the position of the ion. The gate structure, with and without the ion, has been optimized. The charges on the atoms and bond lengths have been calculated using natural bond orbital ca

SUBMITTER: Kariev AM 

PROVIDER: S-EPMC3945100 | biostudies-literature | 2014 Feb

REPOSITORIES: biostudies-literature