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

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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.

Data availability

All 6000 molecular dynamics structures of the membrane-embedded TCR-CD3 complex used in the analysis have been deposited in the Edmond Open Research Data Repository under https://dx.doi.org/10.17617/3.5m.

The following data sets were generated

1. Pandey PR and Weikl TR
(2021) MD simulation structures of the membrane-embedded TCR - CD3 complex
Edmond Open Research Data Repository of the Max Planck Society.

https://dx.doi.org/10.17617/3.5m;

Article and author information

Author details

Prithvi R Pandey

Theory and Bio-Systems, Max Planck Institute of Colloids and Interfaces, Potsdam, Germany

Competing interests
The authors declare that no competing interests exist.
Bartosz Różycki

Institute of Physics, Polish Academy of Sciences, Warsaw, Poland

Competing interests
The authors declare that no competing interests exist.
Reinhard Lipowsky

Theory and Bio-Systems, Max Planck Institute of Colloids and Interfaces, Potsdam, Germany

Competing interests
The authors declare that no competing interests exist.

"This ORCID iD identifies the author of this article:" 0000-0001-8417-8567
Thomas R Weikl

Theory and Bio-Systems, Max Planck Institute of Colloids and Interfaces, Potsdam, Germany

For correspondence
thomas.weikl@mpikg.mpg.de

Competing interests
The authors declare that no competing interests exist.

"This ORCID iD identifies the author of this article:" 0000-0002-0911-5328

Funding

The authors declare that there was no funding for this work.

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This article is distributed under the terms of the Creative Commons Attribution License permitting unrestricted use and redistribution provided that the original author and source are credited.