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Open AccessArticle

Intramolecular Domain Movements of Free and Bound pMHC and TCR Proteins: A Molecular Dynamics Simulation Study

1
Section of Biosimulation and Bioinformatics, Center for Medical Statistics, Informatics and Intelligent Systems (CeMSIIS), Medical University of Vienna, Spitalgasse 23, A-1090 Vienna, Austria
2
Institute of Information and Communication Technologies (IICT), Bulgarian Academy of Sciences, Acad. G. Bonchev Str., Block 25A, 1113 Sofia, Bulgaria
3
CERN-TH, Esplanade des Particules 1, 1211 Geneva, Switzerland
*
Author to whom correspondence should be addressed.
Cells 2019, 8(7), 720; https://doi.org/10.3390/cells8070720
Received: 31 May 2019 / Revised: 2 July 2019 / Accepted: 12 July 2019 / Published: 13 July 2019
(This article belongs to the Special Issue Major Histocompatibility Complex (MHC) in Health and Disease)
The interaction of antigenic peptides (p) and major histocompatibility complexes (pMHC) with T-cell receptors (TCR) is one of the most important steps during the immune response. Here we present a molecular dynamics simulation study of bound and unbound TCR and pMHC proteins of the LC13-HLA-B*44:05-pEEYLQAFTY complex to monitor differences in relative orientations and movements of domains between bound and unbound states of TCR-pMHC. We generated local coordinate systems for MHC α1- and MHC α2-helices and the variable T-cell receptor regions TCR Vα and TCR Vβ and monitored changes in the distances and mutual orientations of these domains. In comparison to unbound states, we found decreased inter-domain movements in the simulations of bound states. Moreover, increased conformational flexibility was observed for the MHC α2-helix, the peptide, and for the complementary determining regions of the TCR in TCR-unbound states as compared to TCR-bound states. View Full-Text
Keywords: molecular dynamics simulation; major histocompatibility complex; antigen; T-cell receptor; domain movements molecular dynamics simulation; major histocompatibility complex; antigen; T-cell receptor; domain movements
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MDPI and ACS Style

Karch, R.; Stocsits, C.; Ilieva, N.; Schreiner, W. Intramolecular Domain Movements of Free and Bound pMHC and TCR Proteins: A Molecular Dynamics Simulation Study. Cells 2019, 8, 720.

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