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dc.contributor.authorJankauskaite, Justina
dc.contributor.authorJiménez-García, Brian
dc.contributor.authorDapkunas, Justas
dc.contributor.authorFernández-Recio, Juan
dc.contributor.authorMoal, Iain H.
dc.contributor.otherBarcelona Supercomputing Center
dc.date.accessioned2018-11-08T14:47:46Z
dc.date.available2018-11-08T14:47:46Z
dc.date.issued2018-07-18
dc.identifier.citationJankauskaite, J. [et al.]. SKEMPI 2.0: an updated benchmark of changes in protein–protein binding energy, kinetics and thermodynamics upon mutation. "Bioinformatics", 18 Juliol 2018.
dc.identifier.issn1367-4803
dc.identifier.urihttp://hdl.handle.net/2117/123759
dc.description.abstractMotivation: Understanding the relationship between the sequence, structure, binding energy, binding kinetics and binding thermodynamics of protein–protein interactions is crucial to understanding cellular signaling, the assembly and regulation of molecular complexes, the mechanisms through which mutations lead to disease, and protein engineering. Results: We present SKEMPI 2.0, a major update to our database of binding free energy changes upon mutation for structurally resolved protein–protein interactions. This version now contains manually curated binding data for 7085 mutations, an increase of 133%, including changes in kinetics for 1844 mutations, enthalpy and entropy changes for 443 mutations, and 440 mutations, which abolish detectable binding.
dc.description.sponsorshipThis work has been supported by the European Molecular Biology Laboratory [I.H.M.]; Biotechnology and Biological Sciences Research Council [Future Leader Fellowship BB/N011600/1 to I.H.M.]; Spanish Ministry of Economy and Competitiveness (MINECO) [BIO2016-79930-R to J.F.R.]; Interreg POCTEFA [EFA086/15 to J.F.R.]; European Commission [H2020 grant 676556 (MuG)].
dc.format.extent8 p.
dc.language.isoeng
dc.publisherOxford University Press
dc.rightsAttribution-NonCommercial-NoDerivs 4.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/es/
dc.subjectÀrees temàtiques de la UPC::Ciències de la salut
dc.subject.lcshProtein-protein interactions
dc.subject.otherProtein–protein interactions
dc.subject.otherSKEMPI
dc.titleSKEMPI 2.0: an updated benchmark of changes in protein–protein binding energy, kinetics and thermodynamics upon mutation
dc.typeArticle
dc.subject.lemacProteïnes--Investigació
dc.identifier.doi10.1093/bioinformatics/bty635
dc.description.peerreviewedPeer Reviewed
dc.relation.publisherversionhttps://academic.oup.com/bioinformatics/advance-article/doi/10.1093/bioinformatics/bty635/5055583
dc.rights.accessOpen Access
dc.description.versionPostprint (published version)
dc.relation.projectidinfo:eu-repo/grantAgreement/MINECO/PE2013-2016/BIO2016-79930-R
dc.relation.projectidinfo:eu-repo/grantAgreement/EC/H2020/676556/EU/Multi-Scale Complex Genomics/MuG
upcommons.citation.publishedtrue
upcommons.citation.publicationNameBioinformatics


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Except where otherwise noted, content on this work is licensed under a Creative Commons license: Attribution-NonCommercial-NoDerivs 4.0 Spain