Figure 3. The monitored RMSD of the backbone atoms of protein (black), backbone atoms of binding pocket residues around 5 Å of ligand (blue), and the heavy atoms in the ligand (red) for: (A) BI-1001 and (B) CX14442 bound HIV-1 IN complexes with respect to the initial structures as a function of time.

(C) The monitored RMSD of the backbone atoms of HIV-1 IN and LEDGF/p75 (black), backbone atoms of HIV-1 IN (blue), and backbone atoms of LEDGF/p75 (red) for LEDGF/p75 bound HIV-1 IN complex with respect to the initial structures as a function of time.