Molecular dynamics modelling of the interaction of a synthetic zinc-finger miniprotein with DNA

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dc.contributor.affiliationUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculareses_ES
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Orgánicaes_ES
dc.contributor.authorRodríguez Villar, Jéssica
dc.contributor.authorBattistini, Federica
dc.contributor.authorLearte Aymamí, Soraya
dc.contributor.authorOrozco López, Modesto
dc.contributor.authorMascareñas Cid, José Luis
dc.date.accessioned2023-07-05T12:24:38Z
dc.date.available2023-07-05T12:24:38Z
dc.date.issued2023
dc.description.abstractWe report the modelling of the DNA complex of an artificial miniprotein composed of two zinc finger modules and an AT-hook linking peptide. The computational study provides for the first time a structural view of these types of complexes, dissecting interactions that are key to modulate their stability. The relevance of these interactions was validated experimentally. These results confirm the potential of this type of computational approach for studying peptide–DNA complexes and suggest that they could be very useful for the rational design of non-natural, DNA binding miniproteinses_ES
dc.description.peerreviewedSIes_ES
dc.description.sponsorshipThis work has received financial support from Spanish grants (IJC2019-040358-I funded by MCIN/AEI/10.13039/501100011033 to J. R., PID2019-108624RB-I00 funded by MCIN/AEI/10.13039/501100011033 to J. L. M. and RTI2018-096704-B-100 and PID2021-122478NB-I00 to M. O.), the Consellería de Cultura, Educación e Ordenación Universitaria (Grants 2015-CP082, ED431C-2017/19, ED431C-2021/ 25 and ED431G 2019/03: Centro Singular de Investigación de Galicia accreditation 2019–2022 to J. L. M.) and the European Union (European Regional Development Fund-ERDF corresponding to the multiannual financial framework 2014–2020 to J. L. M.). This work was also supported by the BioExcel-2. Centre of Excellence for Computational Biomolecular Research” (823830, M. O.) and the Instituto de Salud Carlos III–Instituto Nacional de Bioinformática (ISCIII PT 17/0009/0007 co-funded by the Fondo Europeo de Desarrollo Regional, M. O.)es_ES
dc.identifier.citationRSC Chem. Biol., 2023, 4, 486es_ES
dc.identifier.doi10.1039/D3CB00053B
dc.identifier.essn2633-0679
dc.identifier.urihttp://hdl.handle.net/10347/30838
dc.language.isoenges_ES
dc.publisherSpringeres_ES
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-108624RB-I00/ES/HERRAMIENTAS BASADAS EN METALES PARA SU USO EN QUIMICA BIOLOGICA Y BIOMEDICINA. DESARROLLO DE NUEVAS ESTRATEGIAS ANTICANCERes_ES
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-096704-B-I00/ES/RESOLUCION SIMULACION DE ACIDOS NUCLEICOS COMPLEJOSes_ES
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2021-122478NB-I00/ESes_ES
dc.relation.publisherversionhttps://doi.org/10.1039/D3CB00053Bes_ES
dc.rights© The Royal Society of Chemistry 2023. This article is licensed under a Creative Commons Attribution-NonComercial 3.0 Unported Licencees_ES
dc.rightsAtribución-NoComercial 4.0 Internacional
dc.rights.accessRightsopen accesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/
dc.titleMolecular dynamics modelling of the interaction of a synthetic zinc-finger miniprotein with DNAes_ES
dc.typejournal articlees_ES
dc.type.hasVersionVoRes_ES
dspace.entity.typePublication
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relation.isAuthorOfPublicationabbc9a94-ceb3-471b-99cb-cca8b6a2f3e4
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relation.isAuthorOfPublication.latestForDiscovery1b4c7a3c-215b-42bf-9ce2-c533031318dc

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