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A BEST example of channel structure annotation by molecular simulation
An increasing number of ion channel structures are being determined. This generates a need for computational tools to enable functional annotation of channel structures. However, several studies of ion channel and model pores have indicated that the physical dimensions of a pore are not always a rel...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Taylor & Francis
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5555266/ https://www.ncbi.nlm.nih.gov/pubmed/28319451 http://dx.doi.org/10.1080/19336950.2017.1306163 |
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author | Rao, Shanlin Klesse, Gianni Stansfeld, Phillip J. Tucker, Stephen J. Sansom, Mark S. P. |
author_facet | Rao, Shanlin Klesse, Gianni Stansfeld, Phillip J. Tucker, Stephen J. Sansom, Mark S. P. |
author_sort | Rao, Shanlin |
collection | PubMed |
description | An increasing number of ion channel structures are being determined. This generates a need for computational tools to enable functional annotation of channel structures. However, several studies of ion channel and model pores have indicated that the physical dimensions of a pore are not always a reliable indicator of its conductive status. This is due to the unusual behavior of water within nano-confined spaces, resulting in a phenomenon referred to as “hydrophobic gating”. We have recently demonstrated how simulating the behavior of water within an ion channel pore can be used to predict its conductive status. In this addendum to our study, we apply this method to compare the recently solved structure of a mutant of the bestrophin chloride channel BEST1 with that of the wild-type channel. Our results support the hypothesis of a hydrophobic gate within the narrow neck of BEST1. This provides further validation that this simulation approach provides the basis for an accurate and computationally efficient tool for the functional annotation of ion channel structures. |
format | Online Article Text |
id | pubmed-5555266 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Taylor & Francis |
record_format | MEDLINE/PubMed |
spelling | pubmed-55552662017-09-01 A BEST example of channel structure annotation by molecular simulation Rao, Shanlin Klesse, Gianni Stansfeld, Phillip J. Tucker, Stephen J. Sansom, Mark S. P. Channels (Austin) Article Addendum An increasing number of ion channel structures are being determined. This generates a need for computational tools to enable functional annotation of channel structures. However, several studies of ion channel and model pores have indicated that the physical dimensions of a pore are not always a reliable indicator of its conductive status. This is due to the unusual behavior of water within nano-confined spaces, resulting in a phenomenon referred to as “hydrophobic gating”. We have recently demonstrated how simulating the behavior of water within an ion channel pore can be used to predict its conductive status. In this addendum to our study, we apply this method to compare the recently solved structure of a mutant of the bestrophin chloride channel BEST1 with that of the wild-type channel. Our results support the hypothesis of a hydrophobic gate within the narrow neck of BEST1. This provides further validation that this simulation approach provides the basis for an accurate and computationally efficient tool for the functional annotation of ion channel structures. Taylor & Francis 2017-03-20 /pmc/articles/PMC5555266/ /pubmed/28319451 http://dx.doi.org/10.1080/19336950.2017.1306163 Text en © Shanlin Rao, Gianni Klesse, Phillip J. Stansfeld, Stephen J. Tucker, and Mark S. P. Published with license by Taylor & Francis http://creativecommons.org/licenses/by/3.0/ This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/3.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The moral rights of the named author(s) have been asserted. |
spellingShingle | Article Addendum Rao, Shanlin Klesse, Gianni Stansfeld, Phillip J. Tucker, Stephen J. Sansom, Mark S. P. A BEST example of channel structure annotation by molecular simulation |
title | A BEST example of channel structure annotation by molecular simulation |
title_full | A BEST example of channel structure annotation by molecular simulation |
title_fullStr | A BEST example of channel structure annotation by molecular simulation |
title_full_unstemmed | A BEST example of channel structure annotation by molecular simulation |
title_short | A BEST example of channel structure annotation by molecular simulation |
title_sort | best example of channel structure annotation by molecular simulation |
topic | Article Addendum |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5555266/ https://www.ncbi.nlm.nih.gov/pubmed/28319451 http://dx.doi.org/10.1080/19336950.2017.1306163 |
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