Structural stability, acidity, and halide selectivity of the fluoride riboswitch recognition site
dc.contributor.author
dc.date.accessioned
2016-12-01T11:34:55Z
dc.date.available
2016-12-01T11:34:55Z
dc.date.issued
2015-01-14
dc.identifier.issn
0002-7863
dc.identifier.uri
dc.description.abstract
Using static and dynamics DFT methods we show that the Mg2+/F-/phosphate/water cluster at the center of the fluoride riboswitch is stable by its own and, once assembled, does not rely on any additional factor from the overall RNA fold. Further, we predict that the pKa of the water molecule bridging two Mg cations is around 8.4. We also demonstrate that the halide selectivity of the fluoride riboswitch is determined by the stronger Mg-F bond, which is capable of keeping together the cluster. Replacing F- with Cl- results in a cluster that is unstable under dynamic conditions. Similar conclusions on the structure and energetics of the cluster in the binding pocket of fluoride-inhibited pyrophosphatase suggest that the peculiarity of fluoride is in its ability to establish much stronger metal-halide bonds
dc.description.sponsorship
A.P. thanks the Spanish MINECO for a Ramón y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900).
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
dc.relation
info:eu-repo/grantAgreement/MICINN//RYC-2009-05226/ES/RYC-2009-05226/
dc.relation.isformatof
Reproducció digital del document publicat a: http://dx.doi.org/10.1021/ja510549b
dc.relation.ispartof
© Journal of the American Chemical Society, 2015, vol. 137, núm. 1, p. 299-306
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
Structural stability, acidity, and halide selectivity of the fluoride riboswitch recognition site
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.relation.projectID
info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
024302
dc.contributor.funder
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1520-5126