A molecular dynamics investigation on the interaction properties of AzrC and its cofactor

Fariba Dehghanian1 · Hamed Haghshenas2 · Maryam Kay3 · Hossein Tavakol4

Abstract In this report, the main contributions of FMN
were employed in the reductive cleavage reaction of AzrC
protein (as a member of azoreductase family). Molecular
dynamics simulations of three models in the presence
and absence of FMN and ligand were performed to gather
information about the dynamic nature of active site residues
of AzrC. Combination of pairwise decomposition and
alanine scanning calculations provides critical information
about the FMN binding sites. The MD results analyzed by
alanine scanning method revealed the high negative scores
for N 10 (A) A, N 12 (A) A, S 17 (A) A and Y 151 (A) A ....