8-oxoguanine lesioned B-DNA molecule complexed with repair enzyme hOGG1; A Molecular dynamics study

Pinak, M.

The molecular dynamics (MD) simulation of DNA mutagenic oxidative lesion 8-oxoG, complexed with the repair enzyme - hOGG1 was performed in order to describe the dynamical process of DNA-enzyme complex formation. After 500 picoseconds of MD the lesioned DNA and enzyme formed a complex that lasted stable until the simulation was terminated at 1 ns. The N-terminus of arginine 313 was located close to the phosphodiester bond of nucleotide with 8-oxoG enabling chemical reactions between amino acid and lesion. Phosphodiester bond at C5' of 8-oxoG was displaced to the position close to the N-terminus of arginine 313. The water mediated hydrogen bonds network was formed in each contact area between DNA and enzyme further enhancing the stability of complex.