Table 2. Free Energies of Ligand/Protein Binding at T = 298 Ka.
MM/PBSAb |
ICMc | experimentd | |||
---|---|---|---|---|---|
kcal/mol |
|||||
ligand/protein | ΔGbind | ΔGg | ΔGg | ΔGbind | IC50e (nM) |
BNZ/ERRγ | –14.26 ± 1.32 | –17.93 ± 1.43 | –25.97 | ND | |
PHN/ERRγ | –16.49 ± 1.97 | –25.57 ± 2.12 | –32.27 | ND | |
BPA-A/ERRγ | –31.82 ± 2.04 | –53.30 ± 2.12 | –65.35 | –10.88 | 9.78 ± 0.87 |
BPA-C/ERRγ | –29.88 ± 2.28 | –52.59 ± 2.12 | –63.51 | –10.83 | 10.6 ± 0.87 |
BPA-D/ERRγ | –19.14 ± 1.87 | –36.49 ± 1.73 | –53.79 | ND |