TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexes

Autores
Jensen, Kamilla Kjærgaard; Rantos, Vasileios; Jappe, Emma Christine; Olsen, Tobias Hegelund; Jespersen, Martin Closter; Jurtz, Vanessa; Jessen, Leon Eyrich; Lanzarotti, Esteban Omar; Mahajan, Swapnil; Peters, Bjoern; Nielsen, Morten; Marcatili, Paolo
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The interaction between the class I major histocompatibility complex (MHC), the peptide presented by the MHC and the T-cell receptor (TCR) is a key determinant of the cellular immune response. Here, we present TCRpMHCmodels, a method for accurate structural modelling of the TCR-peptide-MHC (TCR-pMHC) complex. This TCR-pMHC modelling pipeline takes as input the amino acid sequence and generates models of the TCR-pMHC complex, with a median Cα RMSD of 2.31 Å. TCRpMHCmodels significantly outperforms TCRFlexDock, a specialised method for docking pMHC and TCR structures. TCRpMHCmodels is simple to use and the modelling pipeline takes, on average, only two minutes. Thanks to its ease of use and high modelling accuracy, we expect TCRpMHCmodels to provide insights into the underlying mechanisms of TCR and pMHC interactions and aid in the development of advanced T-cell-based immunotherapies and rational design of vaccines. The TCRpMHCmodels tool is available at http://www.cbs.dtu.dk/services/TCRpMHCmodels/.
Fil: Jensen, Kamilla Kjærgaard. Technical University of Denmark; Dinamarca
Fil: Rantos, Vasileios. Technical University of Denmark; Dinamarca
Fil: Jappe, Emma Christine. Technical University of Denmark; Dinamarca
Fil: Olsen, Tobias Hegelund. Technical University of Denmark; Dinamarca
Fil: Jespersen, Martin Closter. Technical University of Denmark; Dinamarca
Fil: Jurtz, Vanessa. Technical University of Denmark; Dinamarca
Fil: Jessen, Leon Eyrich. Technical University of Denmark; Dinamarca
Fil: Lanzarotti, Esteban Omar. Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigaciones Biotecnológicas; Argentina
Fil: Mahajan, Swapnil. La Jolla Institute for Allergy and Immunology; Estados Unidos
Fil: Peters, Bjoern. La Jolla Institute for Allergy and Immunology; Estados Unidos
Fil: Nielsen, Morten. Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigaciones Biotecnológicas; Argentina. Technical University of Denmark; Dinamarca
Fil: Marcatili, Paolo. Technical University of Denmark; Dinamarca
Materia
TCR
MHC
Homology modeling
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:11336/124582
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/124582
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexesJensen, Kamilla KjærgaardRantos, VasileiosJappe, Emma ChristineOlsen, Tobias HegelundJespersen, Martin ClosterJurtz, VanessaJessen, Leon EyrichLanzarotti, Esteban OmarMahajan, SwapnilPeters, BjoernNielsen, MortenMarcatili, PaoloTCRMHCHomology modelinghttps://purl.org/becyt/ford/3.3https://purl.org/becyt/ford/3The interaction between the class I major histocompatibility complex (MHC), the peptide presented by the MHC and the T-cell receptor (TCR) is a key determinant of the cellular immune response. Here, we present TCRpMHCmodels, a method for accurate structural modelling of the TCR-peptide-MHC (TCR-pMHC) complex. This TCR-pMHC modelling pipeline takes as input the amino acid sequence and generates models of the TCR-pMHC complex, with a median Cα RMSD of 2.31 Å. TCRpMHCmodels significantly outperforms TCRFlexDock, a specialised method for docking pMHC and TCR structures. TCRpMHCmodels is simple to use and the modelling pipeline takes, on average, only two minutes. Thanks to its ease of use and high modelling accuracy, we expect TCRpMHCmodels to provide insights into the underlying mechanisms of TCR and pMHC interactions and aid in the development of advanced T-cell-based immunotherapies and rational design of vaccines. The TCRpMHCmodels tool is available at http://www.cbs.dtu.dk/services/TCRpMHCmodels/.Fil: Jensen, Kamilla Kjærgaard. Technical University of Denmark; DinamarcaFil: Rantos, Vasileios. Technical University of Denmark; DinamarcaFil: Jappe, Emma Christine. Technical University of Denmark; DinamarcaFil: Olsen, Tobias Hegelund. Technical University of Denmark; DinamarcaFil: Jespersen, Martin Closter. Technical University of Denmark; DinamarcaFil: Jurtz, Vanessa. Technical University of Denmark; DinamarcaFil: Jessen, Leon Eyrich. Technical University of Denmark; DinamarcaFil: Lanzarotti, Esteban Omar. Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigaciones Biotecnológicas; ArgentinaFil: Mahajan, Swapnil. La Jolla Institute for Allergy and Immunology; Estados UnidosFil: Peters, Bjoern. La Jolla Institute for Allergy and Immunology; Estados UnidosFil: Nielsen, Morten. Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigaciones Biotecnológicas; Argentina. Technical University of Denmark; DinamarcaFil: Marcatili, Paolo. Technical University of Denmark; DinamarcaNature Publishing Group2019-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/124582Jensen, Kamilla Kjærgaard; Rantos, Vasileios; Jappe, Emma Christine; Olsen, Tobias Hegelund; Jespersen, Martin Closter; et al.; TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexes; Nature Publishing Group; Scientific Reports; 9; 1; 10-2019; 1-122045-2322CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.nature.com/articles/s41598-019-50932-4info:eu-repo/semantics/altIdentifier/doi/10.1038/s41598-019-50932-4info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:37:54Zoai:ri.conicet.gov.ar:11336/124582instacron: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:34982025-09-29 09:37:55.084CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexes
title TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexes
spellingShingle TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexes
Jensen, Kamilla Kjærgaard
TCR
MHC
Homology modeling
title_short TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexes
title_full TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexes
title_fullStr TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexes
title_full_unstemmed TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexes
title_sort TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexes
dc.creator.none.fl_str_mv Jensen, Kamilla Kjærgaard
Rantos, Vasileios
Jappe, Emma Christine
Olsen, Tobias Hegelund
Jespersen, Martin Closter
Jurtz, Vanessa
Jessen, Leon Eyrich
Lanzarotti, Esteban Omar
Mahajan, Swapnil
Peters, Bjoern
Nielsen, Morten
Marcatili, Paolo
author Jensen, Kamilla Kjærgaard
author_facet Jensen, Kamilla Kjærgaard
Rantos, Vasileios
Jappe, Emma Christine
Olsen, Tobias Hegelund
Jespersen, Martin Closter
Jurtz, Vanessa
Jessen, Leon Eyrich
Lanzarotti, Esteban Omar
Mahajan, Swapnil
Peters, Bjoern
Nielsen, Morten
Marcatili, Paolo
author_role author
author2 Rantos, Vasileios
Jappe, Emma Christine
Olsen, Tobias Hegelund
Jespersen, Martin Closter
Jurtz, Vanessa
Jessen, Leon Eyrich
Lanzarotti, Esteban Omar
Mahajan, Swapnil
Peters, Bjoern
Nielsen, Morten
Marcatili, Paolo
author2_role author
author
author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv TCR
MHC
Homology modeling
topic TCR
MHC
Homology modeling
purl_subject.fl_str_mv https://purl.org/becyt/ford/3.3
https://purl.org/becyt/ford/3
dc.description.none.fl_txt_mv The interaction between the class I major histocompatibility complex (MHC), the peptide presented by the MHC and the T-cell receptor (TCR) is a key determinant of the cellular immune response. Here, we present TCRpMHCmodels, a method for accurate structural modelling of the TCR-peptide-MHC (TCR-pMHC) complex. This TCR-pMHC modelling pipeline takes as input the amino acid sequence and generates models of the TCR-pMHC complex, with a median Cα RMSD of 2.31 Å. TCRpMHCmodels significantly outperforms TCRFlexDock, a specialised method for docking pMHC and TCR structures. TCRpMHCmodels is simple to use and the modelling pipeline takes, on average, only two minutes. Thanks to its ease of use and high modelling accuracy, we expect TCRpMHCmodels to provide insights into the underlying mechanisms of TCR and pMHC interactions and aid in the development of advanced T-cell-based immunotherapies and rational design of vaccines. The TCRpMHCmodels tool is available at http://www.cbs.dtu.dk/services/TCRpMHCmodels/.
Fil: Jensen, Kamilla Kjærgaard. Technical University of Denmark; Dinamarca
Fil: Rantos, Vasileios. Technical University of Denmark; Dinamarca
Fil: Jappe, Emma Christine. Technical University of Denmark; Dinamarca
Fil: Olsen, Tobias Hegelund. Technical University of Denmark; Dinamarca
Fil: Jespersen, Martin Closter. Technical University of Denmark; Dinamarca
Fil: Jurtz, Vanessa. Technical University of Denmark; Dinamarca
Fil: Jessen, Leon Eyrich. Technical University of Denmark; Dinamarca
Fil: Lanzarotti, Esteban Omar. Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigaciones Biotecnológicas; Argentina
Fil: Mahajan, Swapnil. La Jolla Institute for Allergy and Immunology; Estados Unidos
Fil: Peters, Bjoern. La Jolla Institute for Allergy and Immunology; Estados Unidos
Fil: Nielsen, Morten. Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigaciones Biotecnológicas; Argentina. Technical University of Denmark; Dinamarca
Fil: Marcatili, Paolo. Technical University of Denmark; Dinamarca
description The interaction between the class I major histocompatibility complex (MHC), the peptide presented by the MHC and the T-cell receptor (TCR) is a key determinant of the cellular immune response. Here, we present TCRpMHCmodels, a method for accurate structural modelling of the TCR-peptide-MHC (TCR-pMHC) complex. This TCR-pMHC modelling pipeline takes as input the amino acid sequence and generates models of the TCR-pMHC complex, with a median Cα RMSD of 2.31 Å. TCRpMHCmodels significantly outperforms TCRFlexDock, a specialised method for docking pMHC and TCR structures. TCRpMHCmodels is simple to use and the modelling pipeline takes, on average, only two minutes. Thanks to its ease of use and high modelling accuracy, we expect TCRpMHCmodels to provide insights into the underlying mechanisms of TCR and pMHC interactions and aid in the development of advanced T-cell-based immunotherapies and rational design of vaccines. The TCRpMHCmodels tool is available at http://www.cbs.dtu.dk/services/TCRpMHCmodels/.
publishDate 2019
dc.date.none.fl_str_mv 2019-10
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/11336/124582
Jensen, Kamilla Kjærgaard; Rantos, Vasileios; Jappe, Emma Christine; Olsen, Tobias Hegelund; Jespersen, Martin Closter; et al.; TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexes; Nature Publishing Group; Scientific Reports; 9; 1; 10-2019; 1-12
2045-2322
CONICET Digital
CONICET
url http://hdl.handle.net/11336/124582
identifier_str_mv Jensen, Kamilla Kjærgaard; Rantos, Vasileios; Jappe, Emma Christine; Olsen, Tobias Hegelund; Jespersen, Martin Closter; et al.; TCRpMHCmodels: Structural modelling of TCR-pMHC class I complexes; Nature Publishing Group; Scientific Reports; 9; 1; 10-2019; 1-12
2045-2322
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.nature.com/articles/s41598-019-50932-4
info:eu-repo/semantics/altIdentifier/doi/10.1038/s41598-019-50932-4
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 Nature Publishing Group
publisher.none.fl_str_mv Nature Publishing Group
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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score 13.069144

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