Modified AMBER force-field (FUJI) parameters for sulfated and phosphorylated tyrosine residues: Development and application to CCR5-derived peptide systems
Takefumi Yamashita, R. Okajima, K. Miyanabe, K. Tsumoto
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引用次数: 7
Abstract
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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