Characterization of membrane-protein interactions for the leucine transporter from Aquifex aeolicus by molecular dynamics calculations.
Characterization of membrane-protein interactions for the leucine transporter from Aquifex aeolicus by molecular dynamics calculations.
复制标题
通过分子动力学计算表征 Aquifex aeolicus 亮氨酸转运蛋白的膜-蛋白质相互作用。
DOI：
10.1021/jp901840u
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发表时间：
2009
期刊：
影响因子：
--
通讯作者：
Klein,MichaelL
中科院分区：
文献类型：
--
作者：
Pantano,DiegoA;Klein,MichaelL
已经采用多纳秒分子动力学（MD）模拟来表征来自风产液囊菌的亮氨酸递质--整合膜蛋白（IMP）的相互作用（Yamashita等人，Nature 2005，437，215 - 223），其中水合脂质双层膜处于其生理学相关的液晶相。对二肉豆蔻酰磷脂酰胆碱（DMPC）、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）的MD轨迹的分析集中在IMP的芳香族和碱性侧链与脂质头部基团和水之间的接触。IMP的结构波动以及相邻脂质的接触动力学进行了研究。在表征IMP-膜系统时，蛋白质的细胞质和周质部分的行为被分开考虑。所有三个脂质膜显示出相当相似的整体水平的协会与IMP. However，DMPC有一个更好的匹配的膜核心的疏水性跨膜部分的IMP。封闭的细胞质端的IMP表现出更高的程度与脂质的关联比更开放的周质端，一个观察，这与更紧凑的结构和周围脂质的动力学较慢。
Multinanosecond molecular dynamics (MD) simulations have been employed to characterize the interaction of an integral membrane protein (IMP), the leucine transmitter fromAquifex aeolicus(Yamashita et al.,Nature2005,437, 215−223), with hydrated lipid bilayer membranes in their physiologically relevant liquid crystalline phases. Analysis of the MD trajectories for dimyristoyl phosphatidylcholine (DMPC), 1-palmitoyl-2-oleoyl phosphatidylcholine (POPC), and 1-palmitoyl-2-oleoyl phosphatidylethanolamine (POPE) focused on the contacts between aromatic and basic side chains of the IMP with the lipid head groups and water. Structural fluctuations of the IMP were investigated as well as the contact dynamics of neighboring lipids. In characterizing the IMP−membrane systems, the behaviors of the protein’s cytoplasmic and periplasmic parts are considered separately. All three lipid membranes show a rather similar overall level of association with the IMP. However, for DMPC there is a better matching of the membrane core to the hydrophobic transmembrane portion of the IMP. The closed cytoplasmic end of the IMP exhibits a higher degree of association with lipids than the more open periplasmic end, an observation which correlates with the more compact structure and a slower dynamics of surrounding lipids.