Molecular dynamics study of transcriptional activation mechanism of heme activator protein

作者：Zhao Xi; Huang Xu Ri^*; Sun Chia Chung

来源：Chemical Journal of Chinese Universities, 2008, 29(4): 819-823.

• molecular dynamics
• transcriptional activation
• flexibility
• heme activator protein

A molecular dynamics( MD) simulations for three kinds of protein( heme activator protein: HAP)DNA complexes crystal structures were performed: the HAP1-wt, two HAP1 mutants ( HAP1-PC7: Ser63/Gly63; HAP1-18: Ser63/Arg63) with the aim of investigating the mechanism of HAP transcriptional activation. Comparative analyses of MD structures for the three HAP-DNA complexes reveal that the key protein-DNA interactions involving the recognization of UAS i.e CGC are different in three complexes as the experimental observations. Further analyses reveal that three HAPs exhibit different flexibilities, relative to very similar conformations of three bound DNA. It is found that the difference of flexibilities in three HAPs results in diversities in conformations of N-term Arm and Zn2Cys6 Binuclear Cluster involving DNA recognition, causing varieties of protein-DNA interactions. According to these results, the flexibility of N-term and Zn2Cys6 Binuclear Cluster in HAP can play a crucial role in regulating transcriptional activation, which can directly lead to the alternative protein-DNA interactions.

• 出版日期2008-4-10
• 单位吉林大学