Changes in transmembrane helix alignment by arginine residues revealed by solid-state NMR experiments and coarse-grained MD simulations.
Changes in transmembrane helix alignment by arginine residues revealed by solid-state NMR experiments and coarse-grained MD simulations.
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DOI：
10.1021/ja100598e
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发表时间：
2010-04-28
影响因子：
15
通讯作者：
Sansom, Mark S. P.
中科院分区：
文献类型：
--
作者：
Vostrikov, Vitaly V.;Hall, Benjamin A.;Greathouse, Denise V.;Koeppe, Roger E., II;Sansom, Mark S. P.
独立的实验和计算方法表明，当在acetyl-GGALW5LALALAL12AL14ALALW19LAGA-ethanolamide，膜跨越区域内的选定位置引入单一精氨酸时，精氨酸/膜相互作用是一致的，称为GWALP23。固体核磁共振实验和粗粒分子动力学(CG-MD)模拟表明，Arg位于第12位或第14位的多肽序列异构体表现出明显不同的行为。相对于DOPC或DPPC脂双层膜的正常膜，GWALP23-R14表现出一个主要状态，其表观平均倾斜度比GWALP23大约10°。R14的存在进一步诱导了双分子层变薄和多肽置换，使带电的胍基朝双分子层表面“提升”。相比之下，GWALP23-R12在核磁共振时间尺度上显示出多种缓慢交换的状态，CG-MD模拟表明膜中有两个不同的位置，具有不同的螺杆旋转角，并且有更多的趋势退出脂质双层。
Independent experimental and computational approaches show agreement concerning arginine/membrane interactions when a single arginine is introduced at selected positions within the membrane-spanning region of acetyl-GGALW5LALALAL12AL14ALALW19LAGA-ethanolamide, designated GWALP23. Peptide sequence isomers having Arg in position 12 or position 14 display markedly different behaviors, as deduced by both solid-state NMR experiments and coarse-grained molecular dynamics (CG-MD) simulations. With respect to the membrane normal of DOPC or DPPC lipid bilayer membranes, GWALP23-R14 shows one major state whose apparent average tilt is ~10° greater than that of GWALP23. The presence of R14 furthermore induces bilayer thinning and peptide displacement to “lift” the charged guanidinium toward the bilayer surface. By contrast, GWALP23-R12 exhibits multiple states that are in slow exchange on the NMR time scale, with CG-MD simulations indicating two distinct positions with different screw rotation angles in the membrane, along with an increased tendency to exit the lipid bilayer.
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影响因子：
3.4
作者：
Li, Libo;Vorobyov, Igor;Allen, Toby W.
通讯作者：
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影响因子：
2.9
作者：
Luo, Wenbin;Cady, Sarah D.;Hong, Mei
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影响因子：
3.4
作者：
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通讯作者：
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DOI：
10.1073/pnas.0507618102
发表时间：
2005-10-18
影响因子：
11.1
作者：
Freites, JA;Tobias, DJ;White, SH
通讯作者：
White, SH
影响因子：
2.8
作者：
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通讯作者：
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