Table 2 MM-PBSA binding free energies and their energy components for different chemical–RXR complexes.
DTXSID | ΔEvdW (kcal/mol) | ΔEelec (kcal/mol) | ΔGPB (kcal/mol) | ΔGSASA (kcal/mol) | ΔGgas (kcal/mol) | ΔGsolv (kcal/mol) | –TΔS (kcal/mol) | ΔGbind (kcal/mol) |
|---|---|---|---|---|---|---|---|---|
4sB-DTBP DTXSID8029315 | − 42.6 ± 0.22 | 0.09 ± 0.13 | 11.25 ± 0.2 | − 4.04 ± 0.01 | − 42.51 ± 2.61 | 7.21 ± 1.98 | − 19.95 ± 3.47 | − 15.36 ± 3.79 |
TTBP DTXSID2021311 | − 42.83 ± 0.2 | − 2.66 ± 0.21 | 15.48 ± 0.28 | − 3.89 ± 0.01 | − 45.5 ± 3.01 | 11.59 ± 2.83 | − 19.2 ± 4.03 | − 14.7 ± 4.64 |
4E-DTBP DTXSID0029262 | − 40.53 ± 0.17 | − 2.54 ± 0.13 | 17.49 ± 0.16 | − 3.61 ± 0.01 | − 43.07 ± 2.05 | 13.88 ± 1.59 | − 19.81 ± 3.0 | − 9.39 ± 3.66 |
BHT DTXSID2020216 | − 37.4 ± 0.18 | − 0.04 ± 0.16 | 11.77 ± 0.25 | − 3.47 ± 0.01 | − 37.44 ± 2.75 | 8.3 ± 2.49 | − 19.66 ± 3.35 | − 9.48 ± 4.32 |
2,6-DTBP DTXSID6027052 | − 32.76 ± 0.18 | − 1.46 ± 0.25 | 12.67 ± 0.29 | − 3.29 ± 0.01 | − 34.22 ± 2.94 | 9.38 ± 2.97 | − 17.43 ± 3.92 | − 7.41 ± 4.68 |
E703 DTXSID0044997 | − 39.08 ± 0.24 | − 79.84 ± 1.06 | 100.89 ± 1.05 | − 4.0 ± 0.01 | − 118.92 ± 11.25 | 96.89 ± 10.57 | − 18.17 ± 6.1 | − 3.86 ± 8.47 |
