Structural variability and concerted motions of the T cell receptor - CD3 complex
© 2021, Pandey et al..
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 Cβ 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.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2021 |
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| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:10 |
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| Enthalten in: |
eLife - 10(2021) vom: 07. Sept. |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Pandey, Prithvi R [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Completed 27.10.2021 Date Revised 27.10.2021 published: Electronic Citation Status MEDLINE |
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| doi: |
10.7554/eLife.67195 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM330332120 |
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| 245 | 1 | 0 | |a Structural variability and concerted motions of the T cell receptor - CD3 complex |
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| 500 | |a Date Revised 27.10.2021 | ||
| 500 | |a published: Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a © 2021, Pandey et al. | ||
| 520 | |a 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 Cβ 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 | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Video-Audio Media | |
| 650 | 4 | |a CD3 | |
| 650 | 4 | |a T cell receptor | |
| 650 | 4 | |a human | |
| 650 | 4 | |a immunology | |
| 650 | 4 | |a inflammation | |
| 650 | 4 | |a molecular dynamics | |
| 650 | 4 | |a structural changes | |
| 650 | 7 | |a CD3 Complex |2 NLM | |
| 650 | 7 | |a Receptor-CD3 Complex, Antigen, T-Cell |2 NLM | |
| 650 | 7 | |a Receptors, Antigen, T-Cell, alpha-beta |2 NLM | |
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| 700 | 1 | |a Lipowsky, Reinhard |e verfasserin |4 aut | |
| 700 | 1 | |a Weikl, Thomas R |e verfasserin |4 aut | |
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