Fig 1. Root mean square deviations (RMSDs) for the wild type and mutants of CYP2D6.

(A) CYP2D6.1, (B) CYP2D6.2, (C) CYP2D6.10, (D) CYP2D6.14A, (E) CYP2D6.51, (F) CYP2D6.62. The reference structures of RMSD calculations were the initial structures of molecular dynamics simulations. Thus, the reference structure for CYP2D6.1 was the minimized crystal structure. For the mutants, initial structures constructed from three-dimensional structures of CYP2D6.1 were used as the reference.