Binding-and-folding recognition of an intrinsically disordered protein using online learning molecular dynamics

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• dc.contributor.author Herrera Nieto, Pablo
• dc.contributor.author Pérez, Adrià
• dc.contributor.author De Fabritiis, Gianni
• dc.date.accessioned 2024-03-21T07:29:41Z
• dc.date.available 2024-03-21T07:29:41Z
• dc.date.issued 2023
• dc.description.abstract Intrinsically disordered proteins participate in many biological processes by folding upon binding to other proteins. However, coupled folding and binding processes are not well understood from an atomistic point of view. One of the main questions is whether folding occurs prior to or after binding. Here we use a novel, unbiased, high-throughput adaptive sampling approach to reconstruct the binding and folding between the disordered transactivation domain of c-Myb and the KIX domain of the CREB-binding protein. The reconstructed long-term dynamical process highlights the binding of a short stretch of amino acids on c-Myb as a folded α-helix. Leucine residues, especially Leu298-Leu302, establish initial native contacts that prime the binding and folding of the rest of the peptide, with a mixture of conformational selection on the N-terminal region with an induced fit of the C-terminal.
• dc.format.mimetype application/pdf
• dc.identifier.citation Herrera-Nieto P, Pérez A, De Fabritiis G. Binding-and-folding recognition of an intrinsically disordered protein using online learning molecular dynamics. J Chem Theory Comput. 2023 Jul 11;19(13):3817-24. DOI: 10.1021/acs.jctc.3c00008
• dc.identifier.doi http://dx.doi.org/10.1021/acs.jctc.3c00008
• dc.identifier.issn 1549-9618
• dc.identifier.uri http://hdl.handle.net/10230/59511
• dc.language.iso eng
• dc.publisher American Chemical Society (ACS)
• dc.relation.ispartof J Chem Theory Comput. 2023 Jul 11;19(13):3817-24
• dc.rights This article is licensed under CC-BY 4.0 (https://creativecommons.org/licenses/by/4.0/)
• dc.rights.accessRights info:eu-repo/semantics/openAccess
• dc.rights.uri http://creativecommons.org/licenses/by/4.0/
• dc.subject.other Proteïnes
• dc.title Binding-and-folding recognition of an intrinsically disordered protein using online learning molecular dynamics
• dc.type info:eu-repo/semantics/article
• dc.type.version info:eu-repo/semantics/publishedVersion