Research Data Leeds Repository

Data associated with 'Multi-scale simulations of the T cell receptor reveal its lipid interactions, dynamics and the arrangement of its cytoplasmic region'

Prakaash, Dheeraj and Cook, Graham and Acuto, Oreste and Kalli, Antreas (2021) Data associated with 'Multi-scale simulations of the T cell receptor reveal its lipid interactions, dynamics and the arrangement of its cytoplasmic region'. University of Leeds. [Dataset] https://doi.org/10.5518/966

Dataset description

The T cell receptor (TCR-CD3) initiates T cell activation by binding to peptides of Major Histocompatibility Complexes (pMHC). The TCR-CD3 topology is well understood but the arrangement and dynamics of its cytoplasmic tails remains unknown, limiting our grasp of the signalling mechanism. Here, we use molecular dynamics simulations and modelling to investigate the entire TCR-CD3 embedded in a model membrane. Our study demonstrates conformational changes in the extracellular and transmembrane domains, and the arrangement of the TCR-CD3 cytoplasmic tails. The cytoplasmic tails formed highly interlaced structures while some tyrosines within the immunoreceptor tyrosine-based activation motifs (ITAMs) penetrated the hydrophobic core of the membrane. Interactions between the cytoplasmic tails and phosphatidylinositol phosphates lipids in the inner membrane leaflet led to the formation of a distinct anionic lipid fingerprint around the TCR-CD3. These results increase our understanding of the TCR-CD3 dynamics and the importance of membrane lipids in regulating T cell activation.

Divisions:	Faculty of Medicine and Health > School of Medicine
Related resources:	Location Type https://doi.org/10.1101/2021.01.11.425722 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	06 Jul 2021 08:12
URI:	http://archive.researchdata.leeds.ac.uk/id/eprint/867
Additional details Additional details Creators: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Prakaash, Dheeraj https://orcid.org/0000-0002-2209-9713 University Of Leeds https://ror.org/024mrxd33 ROR Cook, Graham https://orcid.org/0000-0003-0223-3652 University Of Leeds https://ror.org/024mrxd34 ROR Acuto, Oreste https://orcid.org/0000-0002-9968-8700 University Of Oxford https://ror.org/052gg0110 ROR Kalli, Antreas https://orcid.org/0000-0001-7156-9403 University Of Leeds https://ror.org/024mrxd34 ROR Type of data: Dataset Research funders: Wellcome Trust, Academy of Medical Sciences Grant numbers: SBF002\1031, WT200844/Z/16/Z Publication date: 2021 Resource language: English Publisher: University of Leeds Contact Email Address: a.kalli@leeds.ac.uk Last Modified: 06 Jul 2021 22:35

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Documentation

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Data

TCR-MDsim_xtc_gro_mdp.zip [16GB] TCR-MDsim_xtc_gro_mdp.zip [16GB] TCR-MDsim_xtc_gro_mdp.zip [16GB] Visible to: Anyone File name: TCR-MDsim_xtc_gro_mdp.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 16GB