Figure 5.

The binding poses of the AR ligands in the AR-LBD

The binding poses of testosterone (A), HBP1-51 (B), HBP1-3 (C), HBP1-38 (D), EM-5744 (E), and HBP1-58 (F) in the binding pocket of AR-LBD were predicted using molecular docking. The binding poses of testosterone and EM-5744 were directly captured from the crystal structures, and poses of the four HBP ligands were generated using the Glide docking. Residues identified by the molecular mechanics/generalized born surface area (MM/GBSA) free energy decomposition were highlighted in pink.