Figure 4

Comparison of ligand conformation prediction for o,p-DDT docked to hERα. Panel a. Best scored solutions with AutoDock. Calculated binding energies were -31.1 kJ/mol for solution 1 (red) and -30.8 kJ/mol for solution 2 (yellow). Panel b. Corresponding refinement with QXP: assigned total binding energies were -22.2 kJ/mol for pose 1 (green) and -15.5 kJ/mol for pose 2 (violet). Panel c. Structural superposition of pose 1 from AutoDock and pose 1 from QXP (RMSD = 0.087 Å).