“Chameleonic” backbone hydrogen bonds in protein binding and as drug targets

Autores
Menéndez, Cintia Anabella; Accordino, Sebastián Roberto; Gerbino, Darío César; Appignanesi, Gustavo Adrian
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We carry out a time-averaged contact matrix study to reveal the existence of protein backbone hydrogen bonds (BHBs) whose net persistence in time differs markedly form their corresponding PDB-reported state. We term such interactions as "chameleonic" BHBs, CBHBs, precisely to account for theirtendency to change the structural prescription of the PDB for the opposite bonding propensity in solution.We also find a significant enrichment of protein binding sites in CBHBs, relate them to local water exposure and analyze their behavior as ligand/drug targets. Thus, the dynamic analysis of hydrogen bond propensity might lay the foundations for new tools of interest in protein binding-site prediction and in lead optimization for drug design.
Fil: Menéndez, Cintia Anabella. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: Accordino, Sebastián Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: Gerbino, Darío César. Universidad Nacional del Sur. Departamento de Quimica. Instituto de Invest.en Quimica Organica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: Appignanesi, Gustavo Adrian. Universidad Nacional del Sur. Departamento de Quimica. Instituto de Invest.en Quimica Organica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
Materia
Dynamic Analysis
Hydrogen Bond Propensity
Drug Design
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/4659

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network_name_str CONICET Digital (CONICET)
spelling “Chameleonic” backbone hydrogen bonds in protein binding and as drug targetsMenéndez, Cintia AnabellaAccordino, Sebastián RobertoGerbino, Darío CésarAppignanesi, Gustavo AdrianDynamic AnalysisHydrogen Bond PropensityDrug Designhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We carry out a time-averaged contact matrix study to reveal the existence of protein backbone hydrogen bonds (BHBs) whose net persistence in time differs markedly form their corresponding PDB-reported state. We term such interactions as "chameleonic" BHBs, CBHBs, precisely to account for theirtendency to change the structural prescription of the PDB for the opposite bonding propensity in solution.We also find a significant enrichment of protein binding sites in CBHBs, relate them to local water exposure and analyze their behavior as ligand/drug targets. Thus, the dynamic analysis of hydrogen bond propensity might lay the foundations for new tools of interest in protein binding-site prediction and in lead optimization for drug design.Fil: Menéndez, Cintia Anabella. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; ArgentinaFil: Accordino, Sebastián Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; ArgentinaFil: Gerbino, Darío César. Universidad Nacional del Sur. Departamento de Quimica. Instituto de Invest.en Quimica Organica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; ArgentinaFil: Appignanesi, Gustavo Adrian. Universidad Nacional del Sur. Departamento de Quimica. Instituto de Invest.en Quimica Organica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; ArgentinaSpringer2015-10-19info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/4659Menéndez, Cintia Anabella; Accordino, Sebastián Roberto; Gerbino, Darío César; Appignanesi, Gustavo Adrian; “Chameleonic” backbone hydrogen bonds in protein binding and as drug targets; Springer; European Physical Journal E; 38; 107; 19-10-2015; 1-61292-8941enginfo:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1140/epje/i2015-15107-3info:eu-repo/semantics/altIdentifier/doi/10.1140/epje/i2015-15107-3info:eu-repo/semantics/altIdentifier/issn/1292-8941info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:26:09Zoai:ri.conicet.gov.ar:11336/4659instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:26:10.009CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv “Chameleonic” backbone hydrogen bonds in protein binding and as drug targets
title “Chameleonic” backbone hydrogen bonds in protein binding and as drug targets
spellingShingle “Chameleonic” backbone hydrogen bonds in protein binding and as drug targets
Menéndez, Cintia Anabella
Dynamic Analysis
Hydrogen Bond Propensity
Drug Design
title_short “Chameleonic” backbone hydrogen bonds in protein binding and as drug targets
title_full “Chameleonic” backbone hydrogen bonds in protein binding and as drug targets
title_fullStr “Chameleonic” backbone hydrogen bonds in protein binding and as drug targets
title_full_unstemmed “Chameleonic” backbone hydrogen bonds in protein binding and as drug targets
title_sort “Chameleonic” backbone hydrogen bonds in protein binding and as drug targets
dc.creator.none.fl_str_mv Menéndez, Cintia Anabella
Accordino, Sebastián Roberto
Gerbino, Darío César
Appignanesi, Gustavo Adrian
author Menéndez, Cintia Anabella
author_facet Menéndez, Cintia Anabella
Accordino, Sebastián Roberto
Gerbino, Darío César
Appignanesi, Gustavo Adrian
author_role author
author2 Accordino, Sebastián Roberto
Gerbino, Darío César
Appignanesi, Gustavo Adrian
author2_role author
author
author
dc.subject.none.fl_str_mv Dynamic Analysis
Hydrogen Bond Propensity
Drug Design
topic Dynamic Analysis
Hydrogen Bond Propensity
Drug Design
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We carry out a time-averaged contact matrix study to reveal the existence of protein backbone hydrogen bonds (BHBs) whose net persistence in time differs markedly form their corresponding PDB-reported state. We term such interactions as "chameleonic" BHBs, CBHBs, precisely to account for theirtendency to change the structural prescription of the PDB for the opposite bonding propensity in solution.We also find a significant enrichment of protein binding sites in CBHBs, relate them to local water exposure and analyze their behavior as ligand/drug targets. Thus, the dynamic analysis of hydrogen bond propensity might lay the foundations for new tools of interest in protein binding-site prediction and in lead optimization for drug design.
Fil: Menéndez, Cintia Anabella. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: Accordino, Sebastián Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: Gerbino, Darío César. Universidad Nacional del Sur. Departamento de Quimica. Instituto de Invest.en Quimica Organica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: Appignanesi, Gustavo Adrian. Universidad Nacional del Sur. Departamento de Quimica. Instituto de Invest.en Quimica Organica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
description We carry out a time-averaged contact matrix study to reveal the existence of protein backbone hydrogen bonds (BHBs) whose net persistence in time differs markedly form their corresponding PDB-reported state. We term such interactions as "chameleonic" BHBs, CBHBs, precisely to account for theirtendency to change the structural prescription of the PDB for the opposite bonding propensity in solution.We also find a significant enrichment of protein binding sites in CBHBs, relate them to local water exposure and analyze their behavior as ligand/drug targets. Thus, the dynamic analysis of hydrogen bond propensity might lay the foundations for new tools of interest in protein binding-site prediction and in lead optimization for drug design.
publishDate 2015
dc.date.none.fl_str_mv 2015-10-19
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/4659
Menéndez, Cintia Anabella; Accordino, Sebastián Roberto; Gerbino, Darío César; Appignanesi, Gustavo Adrian; “Chameleonic” backbone hydrogen bonds in protein binding and as drug targets; Springer; European Physical Journal E; 38; 107; 19-10-2015; 1-6
1292-8941
url http://hdl.handle.net/11336/4659
identifier_str_mv Menéndez, Cintia Anabella; Accordino, Sebastián Roberto; Gerbino, Darío César; Appignanesi, Gustavo Adrian; “Chameleonic” backbone hydrogen bonds in protein binding and as drug targets; Springer; European Physical Journal E; 38; 107; 19-10-2015; 1-6
1292-8941
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1140/epje/i2015-15107-3
info:eu-repo/semantics/altIdentifier/doi/10.1140/epje/i2015-15107-3
info:eu-repo/semantics/altIdentifier/issn/1292-8941
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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