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首页> 外文期刊>Biophysical Journal >The beta-strand-loop-beta-strand conformation is marginally populated in beta2-microglobulin (20-41) peptide in solution as revealed by replica exchange molecular dynamics simulations.
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The beta-strand-loop-beta-strand conformation is marginally populated in beta2-microglobulin (20-41) peptide in solution as revealed by replica exchange molecular dynamics simulations.

机译：如副本交换分子动力学模拟所揭示，溶液中的β2-微球蛋白（20-41）肽中的β-链-环-β-链构象很少。

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摘要

Solid-state NMR study shows that the 22-residue K3 peptide (Ser(20)-Lys(41)) from beta(2)-microglobulin (beta(2)m) adopts a beta-strand-loop-beta-strand conformation in its fibril state. Residue Pro(32) has a trans conformation in the fibril state of the peptide, while it adopts a cis conformation in the native state of full-length beta(2)m. To get insights into the structural properties of the K3 peptide, and determine whether the strand-loop-strand conformation is encoded at the monomeric level, we run all-atom explicit solvent replica exchange molecular dynamics on both the cis and trans variants. Our simulations show that the conformational space of the trans- and cis-K3 peptides is very different, with 1% of the sampled conformations in common at room temperature. In addition, both variants display only 0.3-0.5% of the conformations with beta-strand-loop-beta-strand character. This finding, compared to results on the Alzheimer's Abeta peptide, suggests that the biases toward aggregation leading tothe beta-strand-loop-beta-strand conformation in fibrils are peptide-dependent.
机译：固态NMR研究表明，来自beta（2）-微球蛋白（beta（2）m）的22个残基K3肽（Ser（20）-Lys（41））采用β-链-环-β-链构象处于原纤维状态。残基Pro（32）在肽的原纤维状态下具有反式构象，而在全长beta（2）m的天然状态下则采用顺式构象。为了深入了解K3肽的结构特性，并确定链环链构象是否在单体水平上进行编码，我们在顺式和反式变体上运行了全原子显式溶剂副本交换分子动力学。我们的模拟结果表明，反式和顺式K3肽的构象空间非常不同，在室温下有1％的采样构象是共同的。另外，两个变体仅显示具有β链-环-β链特征的构象的0.3-0.5％。与阿尔茨海默氏症Abeta肽的结果相比，这一发现表明，导致原纤维中β-链-环-β-链构象的聚集偏向是肽依赖性的。

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