Table 2. (A) Average van der Waals and (B) Electrostatic Interaction Energiesa of the Binding Site Residues in Abl or c-Src Kinase with the Fragments of the Bound Gleevec or G6G.
| (A) Average van der Waals Interaction Energies, EvdW | ||||
|---|---|---|---|---|
| kinase:ligand | fragment A | fragment B | fragment C | fragment D |
| Abl:Gleevec | –11.8 | –26.0 | –14.9 | –11.8 |
| Abl:G6G | –23.8 | –27.0 | –15.0 | –11.7 |
| c-Src:Gleevec | –10.6 | –23.6 | –14.4 | –12.6 |
| c-Src:G6G | –20.0 | –22.4 | –14.0 | –12.5 |
| (B) Electrostatic Interaction Energies, Eelec | ||||
|---|---|---|---|---|
| kinase:ligand | fragment A | fragment B | fragment C | fragment D |
| Abl:Gleevec | –5.4 | –3.9 | –3.3 | –14.8 |
| Abl:G6G | –8.8 | –1.9 | –9.1 | –13.1 |
| c-Src:Gleevec | –5.2 | –3.4 | –6.7 | –18.3 |
| c-Src:G6G | –9.6 | –1.5 | –8.9 | –13.5 |
a
Unit: kcal/mol.