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  Structural variability and concerted motions of the T cell receptor - CD3 complex

Pandey, P. R., Różycki, B., Lipowsky, R., & Weikl, T. R. (2021). Structural variability and concerted motions of the T cell receptor - CD3 complex. eLife, 10: e67195. doi:10.7554/eLife.67195.

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 Creators:
Pandey, Prithvi Raj1, Author           
Różycki, Bartosz, Author
Lipowsky, Reinhard2, Author           
Weikl, Thomas R.1, Author           
Affiliations:
1Thomas Weikl, Theorie & Bio-Systeme, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_1863330              
2Reinhard Lipowsky, Theorie & Bio-Systeme, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_1863327              

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 Abstract: We investigate the structural and orientational variability of the membrane-embedded T cell receptor (TCR) - CD3 complex in extensive atomistic molecular dynamics simulations based on the recent cryo-EM structure determined by Dong et al. (2019). We find that the TCR extracellular (EC) domain is highly variable in its orientation by attaining tilt angles relative to the membrane normal that range from 15° to 55°. The tilt angle of the TCR EC domain is both coupled to a rotation of the domain and to characteristic changes throughout the TCR - CD3 complex, in particular in the EC interactions of the C_FG loop of the TCR, as well as in the orientation of transmembrane helices. The concerted motions of the membrane-embedded TCR - CD3 complex revealed in our simulations provide atomistic insights on conformational changes of the complex in response to tilt-inducing forces on antigen-bound TCRs.

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Language(s): eng - English
 Dates: 2021-09-072021
 Publication Status: Published in print
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 Identifiers: DOI: 10.7554/eLife.67195
BibTex Citekey: 10.7554/eLife.67195
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Title: eLife
Source Genre: Journal
 Creator(s):
Dustin, Michael L, Editor
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Publ. Info: Cambridge : eLife Sciences Publications
Pages: - Volume / Issue: 10 Sequence Number: e67195 Start / End Page: - Identifier: ISSN: 2050-084X