Fig. 8: Molecular dynamics simulations of MonCI–premonensin A free acid.
From: Triepoxide formation by a flavin-dependent monooxygenase in monensin biosynthesis
a Initial and average distances between the C = C bond and the distal oxygen atom of C(4a)-hydroperoxy group for each simulated system. Data are presented as mean values ± SD (n = 1000 structures extracted from the last 100 ns of one MD trajectory). b Conformation of premonensin A free acid at the start (red) and after 200 ns (blue) of simulation. Carbon atoms of the double bond nearest to the flavin group are shown as transparent spheres. In the (12 R,13 R) system, these carbon atoms are not displaced after 200 ns. In other systems, these carbon atoms become more displaced from their initial positions. Source data are provided as a Source Data file.
