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Molecular mechanism of histone variant H2A.B on stability and assembly of nucleosome and chromatin structures.
Epigenetics & Chromatin ( IF 3.9 ) Pub Date : 2020-07-14 , DOI: 10.1186/s13072-020-00351-x
Junhui Peng 1, 2 , Chuang Yuan 1 , Xinfan Hua 1 , Zhiyong Zhang 1
Affiliation  

H2A.B, the most divergent histone variant of H2A, can significantly modulate nucleosome and chromatin structures. However, the related structural details and the underlying mechanism remain elusive to date. In this work, we built atomic models of the H2A.B-containing nucleosome core particle (NCP), chromatosome, and chromatin fiber. Multiscale modeling including all-atom molecular dynamics and coarse-grained simulations were then carried out for these systems. It is found that sequence differences at the C-terminal tail, the docking domain, and the L2 loop, between H2A.B and H2A are directly responsible for the DNA unwrapping in the H2A.B NCP, whereas the N-terminus of H2A.B may somewhat compensate for the aforementioned unwrapping effect. The assembly of the H2A.B NCP is more difficult than that of the H2A NCP. H2A.B may also modulate the interactions of H1 with both the NCP and the linker DNA and could further affect the higher-order structure of the chromatin fiber. The results agree with the experimental results and may shed new light on the biological function of H2A.B. Multiscale modeling may be a valuable tool for investigating structure and dynamics of the nucleosome and the chromatin induced by various histone variants.

中文翻译:

组蛋白变体H2A.B对核小体和染色质结构的稳定性和组装的分子机理。

H2A.B是H2A差异最大的组蛋白变体,可以显着调节核小体和染色质结构。但是,迄今为止,相关的结构细节和潜在机制仍然难以捉摸。在这项工作中,我们建立了包含H2A.B的核小体核心颗粒(NCP),染色体和染色质纤维的原子模型。然后对这些系统进行了多尺度建模,包括全原子分子动力学和粗粒度模拟。发现H2A.B和H2A之间的C末端尾部,对接结构域和L2环之间的序列差异是H2A.B NCP中DNA解包装的直接原因,而H2A的N端则是这种情况。 B可以在某种程度上补偿上述展开效果。H2A.B NCP的组装比H2A NCP的组装困难。H2A。B还可能调节H1与NCP和接头DNA的相互作用,并可能进一步影响染色质纤维的高级结构。结果与实验结果吻合,可能为H2A.B的生物学功能提供新的启示。多尺度建模可能是研究各种组蛋白变异诱导的核小体和染色质结构和动力学的有价值的工具。
更新日期:2020-07-14
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