fig5

Figure 5. (A) The RMSD of unbound protein (ABC transporter) and bound protein-ligand (ABC transporter-4’-Demethylknipholone 2’-β-D-glucopyranoside) complex along the 5 ns of simulation time; (B) time evolution of radius of gyration value during 5 ns of MD simulation; and (C) RMSF plot during the 5 ns of simulation time. Black and yellow color peaks represent unbound protein and bound protein-ligand complex, respectively. RMSD: Root Mean Square Deviation; RMSF: root mean square fluctuation; ABC transporter: ATP-binding cassette transporter