Figure 5

Computational simulation revealing coincident incorporation of heme and flavin structures in the protein. Here, the flavin structure was located close to unnative heme iron center within a calculated distance of 22.4 Å (Figure 5B), which is very reasonable for the inter-molecular transfer of electrons based on the distance of 23.6 Å (Figure 5A) between FMN and heme center in the native CYP102D1 enzyme structure.