Molecular dynamics studies of the transmembrane domain of gp41 from HIV-1.
Molecular dynamics studies of the transmembrane domain of gp41 from HIV-1.
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DOI：
10.1016/j.bbamem.2009.06.011
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发表时间：
2009-09
期刊：
影响因子：
--
通讯作者：
Engelman DM
中科院分区：
文献类型：
--
作者：
Kim JH;Hartley TL;Curran AR;Engelman DM
螺旋-螺旋相互作用在推定的三螺旋束形成的gp 41跨膜（TM）结构域可能有助于在HIV-1感染的病毒-细胞膜融合的过程。在这项研究中，分子动力学是用来分析和比较的构象的单体和三聚体形式的TM域在各种溶剂系统中的过程中的4至23-ns的模拟。TM结构域的三聚体束是稳定的螺旋，并保持相关的水合POPE脂质双层的持续时间的23-ns的模拟。几个稳定的链间氢键，主要是在三个去质子化的精氨酸残基位于每个TM域的中心，形成在一个右手束嵌入在脂质双层。当三螺旋束为左旋时，或当三个TM螺旋的中心精氨酸残基被异亮氨酸取代（R_I突变体）时，没有观察到这种键，这表明中心精氨酸残基可能在维持三螺旋束的完整性方面起着重要作用。这些观察结果表明，TM结构域的三螺旋束的形成可能在gp 41的三聚化中发挥作用，被认为发生在病毒-细胞膜融合过程中。
Helix-helix interactions in the putative three-helix bundle formation of the gp41 transmembrane (TM) domain may contribute to the process of virus-cell membrane fusion in HIV-1 infection. In this study, molecular dynamics is used to analyze and compare the conformations of monomeric and trimeric forms of the TM domain in various solvent systems over the course of 4 to 23-ns simulations. The trimeric bundles of the TM domain were stable as helices and remained associated in a hydrated POPE lipid bilayer for the duration of the 23-ns simulation. Several stable inter-chain hydrogen bonds, mostly among the three deprotonated arginine residues located at the center of each of the three TM domains, formed in a right-handed bundle embedded in the lipid bilayer. No such bonds were observed when the bundle was left-handed or when the central arginine residue in each of the three TM helices was replaced with isoleucine (R_I mutant), suggesting that the central arginine residues may play an essential role in maintaining the integrity of the three-helix bundle. These observations suggest that formation of the three-helix bundle of the TM domain may play a role in the trimerization of gp41, thought to occur during the virus-cell membrane fusion process.
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影响因子：
3.4
作者：
Forrest, LR;Kukol, A;Sansom, MSP
通讯作者：
Sansom, MSP
影响因子：
3.4
作者：
Gordon, Larry M.;Nisthal, Alex;Mobley, Patrick W.
通讯作者：
Mobley, Patrick W.
影响因子：
56.9
作者：
MacKenzie, KR;Prestegard, JH;Engelman, DM
通讯作者：
Engelman, DM
影响因子：
2.9
作者：
HOOVER, WG
通讯作者：
HOOVER, WG
DOI：
10.1107/s0907444998003254
发表时间：
1998-09-01
期刊：
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY
影响因子：
--
作者：
Brunger, AT;Adams, PD;Warren, GL
通讯作者：
Warren, GL