磺化和磷酸化酪氨酸残基的修正琥珀力场(FUJI)参数:在ccr5衍生肽体系中的开发和应用

PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019) Pub Date : 2019-12-10 DOI:10.1063/1.5137924

Takefumi Yamashita, R. Okajima, K. Miyanabe, K. Tsumoto

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引用次数: 7

摘要

酪氨酸磷酸化和酪氨酸硫酸化是生物系统中重要的翻译后修饰。在本研究中，我们建立了巯基酪氨酸和磷酸基酪氨酸残基的FUJI力场参数，以研究酪氨酸修饰的影响。然后，我们将新参数应用于ccr5衍生肽(pep1)体系的分子动力学模拟。我们发现磷酸化对结构的影响远大于磺化。此外，我们利用这里开发的FUJI力场参数表征了磺化和磷酸化对pep1与其抗体4B08相互作用的影响。

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Modified AMBER force-field (FUJI) parameters for sulfated and phosphorylated tyrosine residues: Development and application to CCR5-derived peptide systems

Tyrosine phosphorylation and tyrosine sulfation are important post-translational modifications in biological systems. In this study, we developed FUJI force-field parameters for sulfo-tyrosine and phospho-tyrosine residues to investigate the effect of tyrosine modification. Then, we applied the new parameters to molecular dynamics simulations of CCR5-derived peptide (pep1) systems. We found that the effect of phosphorylation on the structure was much greater than that of sulfation. In addition, we characterized the effects of sulfation and phosphorylation on the interaction between pep1 and its antibody 4B08 by using the FUJI force-field parameters developed here.

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PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)

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