Molecular Modeling Study on the Allosteric Inhibition Mechanism of HIV-1 Integrase by LEDGF/p75 Binding Site Inhibitors
Figure 10
The aligned representative conformations of BI-1001, CX14442, and LEDGF/p75 bound HIV-1 IN CCD dimer models.
The averaged structures extracted from the MD trajectories were used. The BI-1001, CX14442, and LEDGF/p75 bound form are shown in yellow, cyan and gray, respectively. HIV-1 IN active site residues (Asp64, Asp116, and Glu152) are shown in stick. The LEDGINs and LEDGF/p75 are represented in stick and carton, respectively.