Figure 3. Superimposed P-glycoprotein (P-gp) structures after molecular dynamics (MD) simulation.

In (A), three P-gp structures were superimposed including P-gpSECO (grey), P-gpVerapamil (blue) and the empty form of P-gp without binding to any ligand; ApoP-gp (orange). In (B–J), several alignments of two structures were displayed including P-gpSECO and ApoP-gp, P-gpSECO and P-gpVerapamil or P-gpVerapamil and ApoP-gp. For displaying the differences after MD simulation, the structures were represented as thick coil (B, E and H), surface representation of NBDs (C, F and I) or thick coil side view (D, G and J). SECO, secoisolariciresinol; NBD, nucleotide-binding domain.