TABLE 1.
Binding free energy components of HSA-1PLM complex in the three-trajectory method (in units of kcal/mol)
| ΔEele* | ΔEvdw | ΔEint | ΔGSA | ΔGPB | ΔGmmpbsa† | TΔS‡ | ΔGbind§ | |
|---|---|---|---|---|---|---|---|---|
| Site 1 | 166.7 (9.8) | −19.1 (2.4) | −2.9 (4.4) | −1.8 (0.1) | −175.8 (9.1) | −32.9 (5.7) | −20.5 (1.5) | −12.4 (5.9) |
| Site 2 | 131.1 (10.7) | 12.0 (2.6) | −2.3 (4.4) | −2.6 (0.2) | −262.2 (10.7) | −124.0 (5.5) | −15.8 (3.3) | −108.1 (6.4) |
| Site 3 | 65.0 (9.9) | −24.2 (2.4) | 4.6 (4.4) | −4.9 (0.1) | −43.2 (10.7) | −2.8 (5.6) | −20.8 (2.5) | 18.0 (6.2) |
| Site 4 | 111.1 (9.6) | −21.3 (2.5) | 0.9 (4.4) | −3.0 (0.1) | −151.4 (9.7) | −63.7 (5.7) | −17.9 (1.9) | −45.8 (6.0) |
| Site 5 | 16.5 (8.7) | 0.7 (2.5) | −25.2 (4.4) | −0.7 (0.1) | −40.3 (8.7) | −49.0 (5.3) | −16.2 (1.6) | −32.8 (5.5) |
| Site 6 | 87.6 (9.4) | −14.5 (2.5) | −5.9 (4.4) | −3.6 (0.1) | −44.7 (9.4) | 18.8 (5.6) | −23.7 (2.5) | 42.4 (6.2) |
| Site 7 | 187.3 (8.6) | −44.1 (2.4) | −2.5 (4.2) | −6.1 (0.1) | −120.3 (8.8) | 14.3 (5.2) | −19.6 (2.8) | 33.8 (5.9) |
*
Number in parentheses is mean ± SE.
†
‡
The absolute temperature (T) was set to 300 K in the MM-PBSA calculations.
§
ΔGbind was calculated according to Eq. 5.