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Molecular Dynamic Simulation of the Self-Assembly of DAP12-NKG2C Activating Immunoreceptor Complex

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  • Peng Wei
  • Lida Xu
  • Cheng-Dong Li
  • Fu-De Sun
  • Long Chen
  • Tianwei Tan
  • Shi-Zhong Luo

Abstract

The DAP12-NKG2C activating immunoreceptor complex is one of the multisubunit transmembrane protein complexes in which ligand-binding receptor chains assemble with dimeric signal-transducing modules through non-covalent associations in their transmembrane (TM) domains. In this work, both coarse grained and atomistic molecular dynamic simulation methods were applied to investigate the self-assembly dynamics of the transmembrane domains of the DAP12-NKG2C activating immunoreceptor complex. Through simulating the dynamics of DAP12-NKG2C TM heterotrimer and point mutations, we demonstrated that a five-polar-residue motif including: 2 Asps and 2 Thrs in DAP12 dimer, as well as 1 Lys in NKG2C TM plays an important role in the assembly structure of the DAP12-NKG2C TM heterotrimer. Furthermore, we provided clear evidences to exclude the possibility that another NKG2C could stably associate with the DAP12-NKG2C heterotrimer. Based on the simulation results, we proposed a revised model for the self-assembly of DAP12-NKG2C activating immunoreceptor complex, along with a plausible explanation for the association of only one NKG2C with a DAP12 dimer.

Suggested Citation

  • Peng Wei & Lida Xu & Cheng-Dong Li & Fu-De Sun & Long Chen & Tianwei Tan & Shi-Zhong Luo, 2014. "Molecular Dynamic Simulation of the Self-Assembly of DAP12-NKG2C Activating Immunoreceptor Complex," PLOS ONE, Public Library of Science, vol. 9(8), pages 1-9, August.
    • Handle: RePEc:plo:pone00:0105560
    DOI: 10.1371/journal.pone.0105560
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    References listed on IDEAS

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    1. Lewis L. Lanier & Brian C. Corliss & Jun Wu & Clement Leong & Joseph H. Phillips, 1998. "Immunoreceptor DAP12 bearing a tyrosine-based activation motif is involved in activating NK cells," Nature, Nature, vol. 391(6668), pages 703-707, February.
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