“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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/4659
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“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 |
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CONICET Digital (CONICET) |
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CONICET Digital (CONICET) |
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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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12.8982525 |