Table 6.
Ligand-protein complex interactions of the tested compounds 5f and 5 g within the active site of EGFRT790M.
| Compd. | MOE Score kcal/mol |
Hydrogen bond interactions | Hydrophobic interactions |
Other interactions |
|---|---|---|---|---|
| Co-crystalized ligand (6HJ)a | −10.42 | Met790 | Leu844, Cys797, Leu718, Val726, Met790 | Val726 (Pi-H) |
| Gln791 | Cys797 (covalent) | |||
| Met793 | ||||
| 5f | −9.43 | Asp855 | Asp800, Phe723, Leu844, Cys797, Leu718, Val726, Met790, Lys745. | Asp800 (Ionic) |
| Cys797 | Leu844 (Pi-H) | |||
| Asp800 | ||||
| 5g | −9.31 | Asp855 | Asp800, Phe723, Leu844, Cys797, Leu718, Val726, Met790 | Asp800 (Ionic) |
| Asp800 | Lys745 (Pi-cation) | |||
| Leu844 (Pi-H) |
a (R)-1–(3-(4-amino-3–(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one.