Wright David W, Deuzing Ilona P, Flandre Philippe, van den Eede Peter, Govaert Micheline, Setiawan Laurentia, Coveney Peter V, Marcelin Anne-Geneviève, Calvez Vincent, Boucher Charles A B, Beerens Nancy
Centre for Computational Science, Department of Chemistry, University College London, United Kingdom.
PLoS One. 2013 Oct 2;8(10):e74078. doi: 10.1371/journal.pone.0074078. eCollection 2013.
Reverse transcriptase (RT) plays an essential role in HIV-1 replication, and inhibition of this enzyme is a key component of HIV-treatment. However, the use of RT inhibitors can lead to the emergence of drug-resistant variants. Until recently, most clinically relevant resistance mutations were found in the polymerase domain of RT. Lately, an increasing number of resistance mutations has been identified in the connection and RNaseH domain. To further explore the role of these domains we analyzed the complete RT sequence of HIV-1 subtype B patients failing therapy. Position A/T400 in the connection subdomain is polymorphic, but the proportion of T400 increases from 41% in naïve patients to 72% in patients failing therapy. Previous studies suggested a role for threonine in conferring resistance to nucleoside RT inhibitors. Here we report that T400 also mediates resistance to non-nucleoside RT inhibitors. The susceptibility to NVP and EFV was reduced 5-fold and 2-fold, respectively, in the wild-type subtype B NL4.3 background. We show that substitution A400T reduces the RNaseH activity. The changes in enzyme activity are remarkable given the distance to both the polymerase and RNaseH active sites. Molecular dynamics simulations were performed, which provide a novel atomistic mechanism for the reduction in RNaseH activity induced by T400. Substitution A400T was found to change the conformation of the RNaseH primer grip region. Formation of an additional hydrogen bond between residue T400 and E396 may play a role in this structural change. The slower degradation of the viral RNA genome may provide more time for dissociation of the bound NNRTI from the stalled RT-template/primer complex, after which reverse transcription can resume.
逆转录酶(RT)在HIV-1复制过程中起着至关重要的作用,抑制这种酶是HIV治疗的关键组成部分。然而,使用RT抑制剂可能会导致耐药变异体的出现。直到最近,大多数临床相关的耐药突变都出现在RT的聚合酶结构域中。最近,在连接区和RNaseH结构域中发现了越来越多的耐药突变。为了进一步探究这些结构域的作用,我们分析了治疗失败的HIV-1 B亚型患者的完整RT序列。连接子结构域中的A/T400位点具有多态性,但T400的比例从初治患者的41%增加到治疗失败患者的72%。先前的研究表明苏氨酸在赋予对核苷RT抑制剂的耐药性方面发挥作用。在此我们报告T400也介导对非核苷RT抑制剂的耐药性。在野生型B亚型NL4.3背景下,对奈韦拉平(NVP)和依非韦伦(EFV)的敏感性分别降低了5倍和2倍。我们发现A400T替换降低了RNaseH活性。考虑到与聚合酶和RNaseH活性位点的距离,酶活性的变化非常显著。进行了分子动力学模拟,其为T400诱导的RNaseH活性降低提供了一种新的原子水平机制。发现A400T替换改变了RNaseH引物结合区域的构象。残基T400和E396之间形成的额外氢键可能在这种结构变化中起作用。病毒RNA基因组降解较慢可能为结合的非核苷类逆转录酶抑制剂(NNRTI)从停滞的RT-模板/引物复合物中解离提供更多时间,之后逆转录可以恢复。