Molecular Modeling Study on the Allosteric Inhibition Mechanism of HIV-1 Integrase by LEDGF/p75 Binding Site Inhibitors
Figure 1
Structure of LEDGINs and HIV-1 IN CCD dimer.
(A) Chemical structures of BI-1001 and CX14442. (B) Crystal structure of BI-1001 bound to the HIV-1 IN CCD dimer interface (PDB ID code 4DMN). The monomers are distinguished in yellow and cyan, and the BI-1001 is shown in gray stick model. The constructed missing loop (residues 141 to 151) is colored gray. The allosteric site at the HIV-1 IN CCD dimer interface is represented by surface. HIV-1 IN active site residues (Asp64, Asp116, and Glu152) are shown in cyan stick.