Molecular Dynamics Simulations of the Adenosine A2a Receptor in POPC and POPE Lipid Bilayers: Effects of Membrane on Protein Behavior
Molecular Dynamics Simulations of the Adenosine A2a Receptor in POPC and POPE Lipid Bilayers: Effects of Membrane on Protein Behavior
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DOI：
10.1021/ci400463z
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发表时间：
2014-02-01
影响因子：
5.6
通讯作者：
Doughty, Stephen W.
中科院分区：
文献类型：
--
作者：
Ng, Hui Wen;Laughton, Charles A.;Doughty, Stephen W.
腺苷A2 a受体（A2 a AR）模型的300 ns（ns）分子动力学（MD）模拟分析，一式三份，在1-棕榈酰-2-油酰磷脂酰胆碱（POPC）和1-棕榈酰-2-油酰磷脂酰乙醇胺（POPE）双层揭示了显着不同的蛋白质动力学行为。主成分分析（PCA）表明，不同之处源于螺旋间，而不是螺旋内的运动。这些模拟脂质双层的疏水厚度的差异可能是观察到的结果差异的重要原因。不同的脂质头基也可能导致不同的分子相互作用，因此不同的蛋白质环运动。总体而言，与POPE相比，A2 a AR在POPC中显示出更高的移动性和灵活性。
Analysis of 300 ns (ns) molecular dynamics (MD) simulations of an adenosine A2a receptor (A2a AR) model, conducted in triplicate, in 1-palmitoyl-2-oleoylphosphatidylcholine (POPC) and 1-palmitoyl-2-oleoylphosphatidylethanolamine (POPE) bilayers reveals significantly different protein dynamical behavior. Principal component analysis (PCA) shows that the dissimilarities stem from interhelical rather than intrahelical motions. The difference in the hydrophobic thicknesses of these simulated lipid bilayers is potentially a significant reason for the observed difference in results. The distinct lipid headgroups might also lead to different molecular interactions and hence different protein loop motions. Overall, the A2a AR shows higher mobility and flexibility in POPC as compared to POPE.