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dc.contributor.author | Chwastyk, M. | - |
dc.contributor.author | Vera, Andrés M. | - |
dc.contributor.author | Galera-Prat, Albert | - |
dc.contributor.author | Gunnoo, M. | - |
dc.contributor.author | Thompson, D. | - |
dc.contributor.author | Carrión-Vázquez, Mariano Sixto | - |
dc.contributor.author | Cieplak, Marek | - |
dc.date.accessioned | 2020-03-31T17:30:28Z | - |
dc.date.available | 2020-03-31T17:30:28Z | - |
dc.date.issued | 2017 | - |
dc.identifier | doi: 10.1063/1.4999703 | - |
dc.identifier | issn: 0021-9606 | - |
dc.identifier.citation | Journal of Chemical Physics 147 (2017) | - |
dc.identifier.uri | http://hdl.handle.net/10261/206064 | - |
dc.description.abstract | We combine experimental and theoretical methods to assess the effect of a set of point mutations on c7A, a highly mechanostable type I cohesin module from scaffoldin CipA from Clostridium thermocellum. We propose a novel robust and computationally expedient theoretical method to determine the effects of point mutations on protein structure and stability. We use all-atom simulations to predict structural shifts with respect to the native protein and then analyze the mutants using a coarse-grained model. We examine transitions in contacts between residues and find that changes in the contact map usually involve a non-local component that can extend up to 50 Å. We have identified mutations that may lead to a substantial increase in mechanical and thermodynamic stabilities by making systematic substitutions into alanine and phenylalanine in c7A. Experimental measurements of the mechanical stability and circular dichroism data agree qualitatively with the predictions provided the thermal stability is calculated using only the contacts within the secondary structures. | - |
dc.description.sponsorship | We thank D. V. Laurents for his help with CD measurements and their analysis. This research has been supported by the ERA-NET grant ERA-IB (No. EIB.12.022) (FiberFuel) and the European Framework Programme VII NMP Grant No. 604530-2 (CellulosomePlus) and by PLGrid Infrastructure. It was also co-financed by the Polish Ministry of Science and Higher Education from the resources granted for the years 2014-2017 in support of international scientific projects. D.T. acknowledges Science Foundation Ireland (SFI) for financial support under Grant No. 15/CDA/3491 and M.Ch., M.G., and D.T. acknowledge computing resources at the SFI/Higher Education Authority Irish Centre for High-End Computing (ICHEC). | - |
dc.language | eng | - |
dc.publisher | American Institute of Physics | - |
dc.relation.isversionof | Publisher's version | - |
dc.rights | openAccess | - |
dc.title | Non-local effects of point mutations on the stability of a protein module | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1063/1.4999703 | - |
dc.relation.publisherversion | http://dx.doi.org/10.1063/1.4999703 | - |
dc.date.updated | 2020-03-31T17:30:28Z | - |
dc.contributor.funder | Ministerio de Ciencia, Innovación y Universidades (España) | - |
dc.contributor.funder | European Commission | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000780 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.grantfulltext | open | - |
item.fulltext | With Fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
item.openairetype | artículo | - |
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Non-local effects of point mutations on the stability of a protein module.pdf | 9,33 MB | Adobe PDF | Visualizar/Abrir |
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