Figure 6.

Computed alternative structure for the complex of the bromo analog 4 with wild-type HIV-1 reverse transcriptase. In contrast to Figure 2, the α-H of the cyanovinyl group is now closer to Trp229 than the β-H. The Pro95 O – Br distance is 3.52 Å. The structure is from the last configuration of a MC/FEP calculation that included 1246 water molecules; only water molecules within 12 Å of the ligand are shown. Some protein residues have been deleted for clarity.