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dc.contributor.author
Freiberger, Maria Ines
dc.contributor.author
Guzovsky, Ana Brenda
dc.contributor.author
Wolynes, Peter G.
dc.contributor.author
Parra, Rodrigo Gonzalo
dc.contributor.author
Ferreiro, Diego
dc.date.available
2021-01-08T12:55:22Z
dc.date.issued
2019-02
dc.identifier.citation
Freiberger, Maria Ines; Guzovsky, Ana Brenda; Wolynes, Peter G.; Parra, Rodrigo Gonzalo; Ferreiro, Diego; Local frustration around enzyme active sites; National Academy of Sciences; Proceedings of the National Academy of Sciences of The United States of America; 116; 10; 2-2019; 4037-4043
dc.identifier.issn
0027-8424
dc.identifier.uri
http://hdl.handle.net/11336/121823
dc.description.abstract
Conflicting biological goals often meet in the specification of protein sequences for structure and function. Overall, strong energetic conflicts are minimized in folded native states according to the principle of minimal frustration, so that a sequence can spontaneously fold, but local violations of this principle open up the possibility to encode the complex energy landscapes that are required for active biological functions. We survey the local energetic frustration patterns of all protein enzymes with known structures and experimentally annotated catalytic residues. In agreement with previous hypotheses, the catalytic sites themselves are often highly frustrated regardless of the protein oligomeric state, overall topology, and enzymatic class. At the same time a secondary shell of more weakly frustrated interactions surrounds the catalytic site itself. We evaluate the conservation of these energetic signatures in various family members of major enzyme classes, showing that local frustration is evolutionarily more conserved than the primary structure itself.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
National Academy of Sciences
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
BIOINFORMATICS
dc.subject
CATALYTIC SITES
dc.subject
EVOLUTION
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LOCAL FRUSTRATION
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PROTEIN ENZYMES
dc.subject.classification
Bioquímica y Biología Molecular
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Ciencias Biológicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Local frustration around enzyme active sites
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-12-01T16:29:19Z
dc.identifier.eissn
1091-6490
dc.journal.volume
116
dc.journal.number
10
dc.journal.pagination
4037-4043
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington DC
dc.description.fil
Fil: Freiberger, Maria Ines. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química Biológica de la Facultad de Ciencias Exactas y Naturales. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química Biológica de la Facultad de Ciencias Exactas y Naturales; Argentina. Universidad Nacional de Entre Ríos; Argentina
dc.description.fil
Fil: Guzovsky, Ana Brenda. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química Biológica de la Facultad de Ciencias Exactas y Naturales. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química Biológica de la Facultad de Ciencias Exactas y Naturales; Argentina
dc.description.fil
Fil: Wolynes, Peter G.. Rice University; Estados Unidos
dc.description.fil
Fil: Parra, Rodrigo Gonzalo. Universidad Nacional de Entre Ríos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Ferreiro, Diego. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química Biológica de la Facultad de Ciencias Exactas y Naturales. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química Biológica de la Facultad de Ciencias Exactas y Naturales; Argentina
dc.journal.title
Proceedings of the National Academy of Sciences of The United States of America
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1073/pnas.1819859116
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.pnas.org/content/116/10/4037
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