Autor(es)

Kamilla Kjærgaard Jensen and Vasileios Rantos and Emma Christine Jappe and Tobias Hegelund Olsen and Martin Closter Jespersen and Vanessa Jurtz and Leon Eyrich Jessen and Esteban Lanzarotti and Swapnil Mahajan and Bjoern Peters and Morten Nielsen and Paolo Marcatili

URL Pública

Abstract

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 …