Structural Dynamics of the Lipid Antigen-Binding Site of CD1d Protein

22 Pág.

Detalhes bibliográficos
Autores: Cuevas-Zuviría, Bruno, Mínguez-Toral, Marina, Díaz-Perales, Araceli, Garrido-Arandia, María, Pacios, Luis F.
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2020
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/341995
Acesso em linha:http://hdl.handle.net/10261/341995
https://api.elsevier.com/content/abstract/scopus_id/85083041380
Access Level:acceso abierto
Palavra-chave:CD1 molecules
CD1d
Electrostatic potentials
Lipid antigens
Molecular dynamics
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spelling Structural Dynamics of the Lipid Antigen-Binding Site of CD1d ProteinCuevas-Zuviría, BrunoMínguez-Toral, MarinaDíaz-Perales, AraceliGarrido-Arandia, MaríaPacios, Luis F.CD1 moleculesCD1dElectrostatic potentialsLipid antigensMolecular dynamics22 Pág.CD1 molecules present lipid antigens to T-cells in early stages of immune responses. Whereas CD1‒lipid‒T-cell receptors interactions are reasonably understood, molecular details on initial trafficking and loading of lipids onto CD1 proteins are less complete. We present a molecular dynamics (MD) study of human CD1d, the isotype that activates iNKT cells. MD simulations and calculations of properties and Poisson-Boltzmann electrostatic potentials were used to explore the dynamics of the antigen-binding domain of the apo-form, CD1d complexes with three lipid-antigens that activate iNKT cells and CD1d complex with GM2AP, a protein that assists lipid loading onto CD1 molecules in endosomes/lysosomes. The study was done at pH 7 and 4.5, values representative of strongly acidic environments in endosomal compartments. Our findings revealed dynamic features of the entrance to the hydrophobic channels of CD1d modulated by two α helices with sensitivity to the type of lipid. We also found lipid- and pH-dependent dynamic changes in three exposed tryptophans unique to CD1d among the five human CD1 isotypes. On the basis of modelled structures, our data also revealed external effects produced by the helper protein GM2AP only when it interacts in its open form, thus suggesting that the own assistant protein also adapts conformation to association with CD1d.This research was funded by Spanish Ministerio de Ciencia e Innovación, grant number BIO2017-84548R and Comunidad de Madrid, Project FOODAL S2018/BAA-4574. B.C.Z. received fund support from a predoctoral Programa Propio grant, Universidad Politécnica de Madrid and Banco Santander. M.G.A. received fund support from AllerScreening project EU SEP-210415617 from European Commission, Horizon 2020 Programme.Peer reviewedMultidisciplinary Digital Publishing InstituteMinisterio de Ciencia e Innovación (España)Agencia Estatal de Investigación (España)Comunidad de MadridUniversidad Politécnica de MadridBanco SantanderEuropean CommissionCuevas-Zuviría, Bruno [0000-0003-1479-9442]Mínguez-Toral, Marina [0000-0001-7818-7360]Díaz-Perales, Araceli [0000-0002-1093-3627]Garrido-Arandía, María [0000-0001-6114-5754]Pacios, Luis F. [0000-0002-0585-4289]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202420242020info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/341995https://api.elsevier.com/content/abstract/scopus_id/85083041380reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/BIO2017-84548-RS2018/BAA-4574info:eu-repo/grantAgreement/EC/H2020/210415617Centro de Biotecnología y Genómica de Plantas (CBGP)https://doi.org/10.3390/biom10040532Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3419952026-05-22T06:33:51Z
dc.title.none.fl_str_mv Structural Dynamics of the Lipid Antigen-Binding Site of CD1d Protein
title Structural Dynamics of the Lipid Antigen-Binding Site of CD1d Protein
spellingShingle Structural Dynamics of the Lipid Antigen-Binding Site of CD1d Protein
Cuevas-Zuviría, Bruno
CD1 molecules
CD1d
Electrostatic potentials
Lipid antigens
Molecular dynamics
title_short Structural Dynamics of the Lipid Antigen-Binding Site of CD1d Protein
title_full Structural Dynamics of the Lipid Antigen-Binding Site of CD1d Protein
title_fullStr Structural Dynamics of the Lipid Antigen-Binding Site of CD1d Protein
title_full_unstemmed Structural Dynamics of the Lipid Antigen-Binding Site of CD1d Protein
title_sort Structural Dynamics of the Lipid Antigen-Binding Site of CD1d Protein
dc.creator.none.fl_str_mv Cuevas-Zuviría, Bruno
Mínguez-Toral, Marina
Díaz-Perales, Araceli
Garrido-Arandia, María
Pacios, Luis F.
author Cuevas-Zuviría, Bruno
author_facet Cuevas-Zuviría, Bruno
Mínguez-Toral, Marina
Díaz-Perales, Araceli
Garrido-Arandia, María
Pacios, Luis F.
author_role author
author2 Mínguez-Toral, Marina
Díaz-Perales, Araceli
Garrido-Arandia, María
Pacios, Luis F.
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (España)
Agencia Estatal de Investigación (España)
Comunidad de Madrid
Universidad Politécnica de Madrid
Banco Santander
European Commission
Cuevas-Zuviría, Bruno [0000-0003-1479-9442]
Mínguez-Toral, Marina [0000-0001-7818-7360]
Díaz-Perales, Araceli [0000-0002-1093-3627]
Garrido-Arandía, María [0000-0001-6114-5754]
Pacios, Luis F. [0000-0002-0585-4289]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv CD1 molecules
CD1d
Electrostatic potentials
Lipid antigens
Molecular dynamics
topic CD1 molecules
CD1d
Electrostatic potentials
Lipid antigens
Molecular dynamics
description 22 Pág.
publishDate 2020
dc.date.none.fl_str_mv 2020
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/341995
https://api.elsevier.com/content/abstract/scopus_id/85083041380
url http://hdl.handle.net/10261/341995
https://api.elsevier.com/content/abstract/scopus_id/85083041380
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/BIO2017-84548-R
S2018/BAA-4574
info:eu-repo/grantAgreement/EC/H2020/210415617
Centro de Biotecnología y Genómica de Plantas (CBGP)
https://doi.org/10.3390/biom10040532
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.812429

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