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

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

PLOS ONE, 2014, vol. 9, issue 8, 1-9

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.

Date: 2014
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Persistent link: https://EconPapers.repec.org/RePEc:plo:pone00:0105560

DOI: 10.1371/journal.pone.0105560

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