Table 2.
Calculated Free Energies of Selected Protein-Ligand Complexes (Set 2)
|
Methods |
||||||||
|---|---|---|---|---|---|---|---|---|
| Target | Complex PDB | Apo PDB | ΔGPB-ADAPT (dielc = 1) (kcal•mol−1) | ΔGPB-ADAPT (dielc = 2) (kcal•mol−1) | ΔGMM-PBSA (dielc = 1) (kcal•mol−1) | ΔGMM-PBSA (dielc = 2) (kcal•mol−1) | ΔGITC (kcal•mol−1) | Ligand No. |
| HIV-1 protease | 1HXW | 1HHP | −29.4±1.1 | −67.1±2.8 | −9.9±0.8 | −49.3±0.8 | −13.63±0.07 | 4 |
| leukocyte function-associated antigen-1 | 1RD4 | 1LFA | −8.1±1.1 | −35.8±3.1 | −9.8±0.8 | −30.9±0.8 | −10.73 | 5 |
| mouse major urinary protein | 1I06 | 1I04 | −2.4±0.9 | −9.7±3.1 | −4.0±0.7 | −9.1±0.7 | −8.38±0.52 | 7 |
| hen lysozyme C | 1LZB | 1LZA | 13.0±0.9 | −22.6±2.3 | 3.6±0.7 | −28.5±0.8 | −7±0.01 | 10 |
| bovine pancreatic trypsin | 1S0R | 1S0Q | 6.7±1.1 | 15.0±2.7 | −11.6±0.9 | 4.9±0.8 | −6.35±0.07 | 13 |
| human brain fatty acid-binding protein | 1FDQ | 1JJX | −2.2±1.1 | −30.6±2.8 | −12.8±0.9 | −40.3±0.8 | −10.1 | 14 |