FIG 4.
Computational docking of BMS-806 analogues. The Maestro and Glide programs (Schrodinger) were used to dock BMS-529, AEG-II-159, and AEG-II-168 to the HIV-1BG505 soluble gp140 SOSIP.664 trimer complexed with BMS-529 (PDB accession number 5U7O) (20). Both AEG compounds docked in the existing BMS-529 pocket in the same orientation as that exhibited by BMS-529 in the crystal structure. (A) Rendering of the best docked pose of AEG-II-168 (pink sticks) with the crystallographic pose of BMS-529 (yellow sticks) superimposed. The gp120 subunits are depicted as dark blue ribbons, and the gp41 subunits are depicted as light blue ribbons. (B) Residue interaction map of the docked AEG-II-168 molecule. The gp120 residues are colored as follows: green, nonpolar; blue, polar; indigo, basic; red, acidic.