Characterization of the papillomavirus α1E2 peptide unfolded to folded transition upon DNA binding

Transcriptional regulation depends on sequence-specific binding of regulatory proteins to their responsive elements in viral DNA. The papillomavirus E2 protein binds to DNA through the consensus sequence ACCG-NNNN-CGGT, activating or inhibiting viral replication. Through molecular dynamics simulations we were able to characterize the role of the DNA molecule on E2 binding region (named α1E2) conformation, acquiring structural insights for previous works suggesting an unfolded to folded transition upon α1E2 complexation to DNA. Moreover, the results indicate sites to guide the design of α1E2 synthetic derivatives to inhibit the HPV infection.