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Model development for the viral Kcv potassium channel.

Tayefeh, Sascha and Kloss, Thomas and Kreim, Michael and Gebhardt, Manuela and Baumeister, Dirk and Hertel, Brigitte and Richter, Christian and Schwalbe, Harald and Moroni, Anna and Thiel, Gerhard and Kast, Stefan M. (2009):
Model development for the viral Kcv potassium channel.
In: Biophysical journal, pp. 485-98, 96, (2), ISSN 1542-0086,
[Article]

Abstract

A computational model for the open state of the short viral Kcv potassium channel was created and tested based on homology modeling and extensive molecular-dynamics simulation in a membrane environment. Particular attention was paid to the structure of the highly flexible N-terminal region and to the protonation state of membrane-exposed lysine residues. Data from various experimental sources, NMR spectroscopy, and electrophysiology, as well as results from three-dimensional reference interaction site model integral equation theory were taken into account to select the most reasonable model among possible variants. The final model exhibits spontaneous ion transitions across the complete pore, with and without application of an external field. The nonequilibrium transport events could be induced reproducibly without abnormally large driving potential and without the need to place ions artificially at certain key positions along the transition path. The transport mechanism through the filter region corresponds to the classic view of single-file motion, which in our case is coupled to frequent exchange of ions between the innermost filter position and the cavity.

Item Type: Article
Erschienen: 2009
Creators: Tayefeh, Sascha and Kloss, Thomas and Kreim, Michael and Gebhardt, Manuela and Baumeister, Dirk and Hertel, Brigitte and Richter, Christian and Schwalbe, Harald and Moroni, Anna and Thiel, Gerhard and Kast, Stefan M.
Title: Model development for the viral Kcv potassium channel.
Language: English
Abstract:

A computational model for the open state of the short viral Kcv potassium channel was created and tested based on homology modeling and extensive molecular-dynamics simulation in a membrane environment. Particular attention was paid to the structure of the highly flexible N-terminal region and to the protonation state of membrane-exposed lysine residues. Data from various experimental sources, NMR spectroscopy, and electrophysiology, as well as results from three-dimensional reference interaction site model integral equation theory were taken into account to select the most reasonable model among possible variants. The final model exhibits spontaneous ion transitions across the complete pore, with and without application of an external field. The nonequilibrium transport events could be induced reproducibly without abnormally large driving potential and without the need to place ions artificially at certain key positions along the transition path. The transport mechanism through the filter region corresponds to the classic view of single-file motion, which in our case is coupled to frequent exchange of ions between the innermost filter position and the cavity.

Journal or Publication Title: Biophysical journal
Volume: 96
Number: 2
Divisions: 10 Department of Biology > Plant Membrane Biophysics
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10 Department of Biology
Date Deposited: 21 Jun 2011 12:07
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