Theoretical Elucidation of the Origin for Assembly of the DAP12 Dimer with Only One NKG2C in the Lipid Membrane

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• 作者：Hui Sun ; Huiying Chu ; Ting Fu ; Hujun Shen ; Guohui Li
• 刊名：The Journal of Physical Chemistry B
• 出版年：2013
• 出版时间：May 2, 2013
• 年：2013
• 卷：117
• 期：17
• 页码：4789-4797
• 全文大小：628K
• 年卷期：v.117,no.17(May 2, 2013)
• ISSN：1520-5207

文摘

In this work, we have investigated in details the origin of the assembly of the DAP12 dimer with only one NKG2C in the activating immunoreceptor complex from thew two aspects of electronic properties and dynamic structures by performing density functional theory (DFT) calculations and molecular dynamics (MD) simulations. In the DFT calculations, we studied the aggregation ability of the NKG2C_TM with the DAP12_TM dimer and the DAP12_TM鈥揇AP12_TM鈥揘KG2C_TM complex by analyzing the electrostatic potentials and frontier molecular orbitals (FMOs), and in the MD simulations we mainly investigated the dynamic structures of the DAP12_TM鈥揇AP12_TM鈥揘KG2C_TM complex and its mutants, as well as the tetramer complex consisting of two DAP12_TM and two NKG2C_TM helixes without any restriction. Through the studies of the electrostatic potential, the FMOs, and the dynamic structures, we have provided reasonable explanations to some extent for the experimental observation that only one NKG2C can associate with the DAP12 homodimer. The present theoretical results are expected to give valuable information for further studying the assembly between receptors and signaling subunits.