Table 2.
Hydrogen Bonds Analysis with MD Simulation for the EGFR Inhibitors within the ATP Active Site.
| Inhibitor | H-Bond Acceptor (Atom@res) | DonorH | Donor | Percentage Occupancy (%) | Average Distance (Angstrom) | Average Angle (Degree) |
|---|---|---|---|---|---|---|
| TAK-285 | 03P 318@N | MET 93@H | MET 93@N | 35.2 | 2.9236 | 163.05 |
| 03P 318@O | LYS 45@HZ2 | LYS 45@NZ | 12.67 | 2.8211 | 160.01 | |
| ALA 22@O | 03P 318@H22 | 03P 318@O2 | 10.54 | 2.7619 | 160.63 | |
| SER 20@O | 03P 318@H22 | 03P 318@O2 | 3.89 | 2.808 | 163.49 | |
| 1a | L1A 318@O4 | MET 93@H | MET 93@N | 80.74 | 2.8447 | 161.96 |
| L1A 318@O | LYS 45@HZ2 | LYS 45@NZ | 4.54 | 2.8384 | 153.83 | |
| 1d | L1D 318@O4 | MET 93@H | MET 93@N | 65.43 | 2.8655 | 161.95 |
| L1D 318@O2 | THR 90@HG1 | THR 90@OG1 | 52.83 | 2.7757 | 160.93 | |
| L1D 318@O2 | GLN 91@HE21 | GLN 91@NE2 | 8.69 | 2.8898 | 153.39 |