SKEMPI 2.0: an updated benchmark of changes in protein–protein binding energy, kinetics and thermodynamics upon mutation

Jankauskaite, Justina; Jiménez-García, Brian; Dapkunas, Justas; Fernández-Recio, Juan; Moal, Iain H.

doi:10.1093/bioinformatics/bty635

dc.contributor.author	Jankauskaite, Justina
dc.contributor.author	Jiménez-García, Brian
dc.contributor.author	Dapkunas, Justas
dc.contributor.author	Fernández-Recio, Juan
dc.contributor.author	Moal, Iain H.
dc.contributor.other	Barcelona Supercomputing Center
dc.date.accessioned	2018-11-08T14:47:46Z
dc.date.available	2018-11-08T14:47:46Z
dc.date.issued	2018-07-18
dc.identifier.citation	Jankauskaite, 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.issn	1367-4803
dc.identifier.uri	http://hdl.handle.net/2117/123759
dc.description.abstract	Motivation: 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.sponsorship	This 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.extent	8 p.
dc.language.iso	eng
dc.publisher	Oxford University Press
dc.rights	Attribution-NonCommercial-NoDerivs 4.0 Spain
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/4.0/es/
dc.subject	Àrees temàtiques de la UPC::Ciències de la salut
dc.subject.lcsh	Protein-protein interactions
dc.subject.other	Protein–protein interactions
dc.subject.other	SKEMPI
dc.title	SKEMPI 2.0: an updated benchmark of changes in protein–protein binding energy, kinetics and thermodynamics upon mutation
dc.type	Article
dc.subject.lemac	Proteïnes--Investigació
dc.identifier.doi	10.1093/bioinformatics/bty635
dc.description.peerreviewed	Peer Reviewed
dc.relation.publisherversion	https://academic.oup.com/bioinformatics/advance-article/doi/10.1093/bioinformatics/bty635/5055583
dc.rights.access	Open Access
dc.description.version	Postprint (published version)
dc.relation.projectid	info:eu-repo/grantAgreement/MINECO/PE2013-2016/BIO2016-79930-R
dc.relation.projectid	info:eu-repo/grantAgreement/EC/H2020/676556/EU/Multi-Scale Complex Genomics/MuG
upcommons.citation.published	true
upcommons.citation.publicationName	Bioinformatics