Residues Coevolution Guides the Systematic Identification of Alternative Functional Conformations in Proteins

TitleResidues Coevolution Guides the Systematic Identification of Alternative Functional Conformations in Proteins
Publication TypeJournal Article
Year of Publication2016
AuthorsSfriso, Pedro, Duran-Frigola Miquel, Mosca Roberto, Emperador Agustí, Aloy Patrick, and Orozco Modesto
JournalStructure
Volume24
Pagination116 - 126
ISBN Number0969-2126
Abstract

We present here a new approach for the systematic identification of functionally relevant conformations in proteins. Our fully automated pipeline, based on discrete molecular dynamics enriched with coevolutionary information, is able to capture alternative conformational states in 76% of the proteins studied, providing key atomic details for understanding their function and mechanism of action. We also demonstrate that, given its sampling speed, our method is well suited to explore structural transitions in a high-throughput manner, and can be used to determine functional conformational transitions at the entire proteome level.We present here a new approach for the systematic identification of functionally relevant conformations in proteins. Our fully automated pipeline, based on discrete molecular dynamics enriched with coevolutionary information, is able to capture alternative conformational states in 76% of the proteins studied, providing key atomic details for understanding their function and mechanism of action. We also demonstrate that, given its sampling speed, our method is well suited to explore structural transitions in a high-throughput manner, and can be used to determine functional conformational transitions at the entire proteome level.

URLhttp://dx.doi.org/10.1016/j.str.2015.10.025
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