Table 3.
Receptor-binding energies and interactions of compounds 8, 14, and 5Q4 into the 5Q4 pocket of EGFR-kinase.
| Comp. | Sa | Amino acid bond | Distance (Å) |
|---|---|---|---|
| 8 | −5.8756 | Gln-791 (A) H-donor | 2.92 |
| Met-793 (A) H-acceptor | 3.13 | ||
| Leu-718 (A) pi-H | 4.26 | ||
| 14 | −5.5083 | Cys-775 (A) H-donor | 3.52 |
| Met-793 (A) H-acceptor | 3.06 | ||
| Gly-796 (A) pi-H | 4.02 | ||
| 5Q4 | −7.0125 | Gln-791 (A) H-donor | 3.15 |
| Cys-775 (A) H-donor | 4.13 | ||
| Met-793 (A) H-acceptor | 3.04 | ||
| Leu-718 (A) pi-H | 3.95 |
aS: Score of a ligand into the binding pocket of 5Q4 (Kcal/mol).