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A heuristic derived from analysis of the ion channel structural proteome permits the rapid identification of hydrophobic gates
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Rao, Shanlin, Klesse, Gianni, Stansfeld, Phillip J., Tucker, Stephen J. and Sansom, Mark S. P. (2019) A heuristic derived from analysis of the ion channel structural proteome permits the rapid identification of hydrophobic gates. Proceedings of the National Academy of Sciences of the United States of America, 116 (28). pp. 13989-13995. doi:10.1073/pnas.1902702116
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Official URL: http://dx.doi.org/10.1073/pnas.1902702116
Abstract
Ion channels are nanoscale protein pores in cell membranes. An exponentially increasing number of structures for channels means that computational methods for predicting their functional state are needed. Hydrophobic gates in ion channels result in local dewetting of pores, which functionally closes them to water and ion permeation. We use simulations of water behavior within nearly 200 different ion channel structures to explore how the radius and hydrophobicity of pores determine their hydration vs. dewetting behavior. Machine learning-assisted analysis of these simulations allowed us to propose a simple model for this relationship and present an easy method for rapidly predicting the functional state of new channel structures as they emerge.
| Item Type: | Journal Article | ||||||
|---|---|---|---|---|---|---|---|
| Divisions: | Faculty of Science > Life Sciences (2010- ) | ||||||
| Journal or Publication Title: | Proceedings of the National Academy of Sciences of the United States of America | ||||||
| Publisher: | National Academy of Sciences | ||||||
| ISSN: | 0027-8424 | ||||||
| Official Date: | 2019 | ||||||
| Dates: |
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| Volume: | 116 | ||||||
| Number: | 28 | ||||||
| Page Range: | pp. 13989-13995 | ||||||
| DOI: | 10.1073/pnas.1902702116 | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Open Access |
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