基于配置的残余偶极耦合的大规模运动挑战：硫酸甾醇 A 的情况。
Challenge of large-scale motion for residual dipolar coupling based analysis of configuration: the case of fibrosterol sulfate A.
机构信息
Department of NMR Based Structural Biology, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Göttingen, Germany.
出版信息
J Am Chem Soc. 2011 Sep 21;133(37):14629-36. doi: 10.1021/ja205295q. Epub 2011 Aug 23.
Abstract
Fibrosterol sulfate A is a polysulfated bis-steroid with an atypical side chain. Due to the flexibility of the linker, large-scale motions that change dramatically the shape of the entire molecule are expected. Such motions pose major challenges to the structure elucidation and the correct determination of configuration. In this study, we will describe the determination of the relative configuration of fibrosterol sulfate A through a residual dipolar coupling based multiple alignment tensor analysis complemented by molecular dynamics. For completeness, we applied also the single tensor approach which is unreliable due to the large-scale motions and compare the results.
摘要
硫酸纤维固醇 A 是一种具有非典型侧链的多硫酸双甾体。由于连接子的灵活性，预计会发生剧烈改变整个分子形状的大规模运动。这些运动对结构阐明和正确确定构型构成了重大挑战。在这项研究中，我们将通过基于残基偶极耦合的多重对准张量分析并辅以分子动力学来描述硫酸纤维固醇 A 的相对构型的确定。为完整起见，我们还应用了由于大规模运动而不可靠的单张量方法，并比较了结果。
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