Table 5.
Interacting residues of CaMKII with Irinotecan, Bromocriptine, Dasatinib, Afatinib, and Imatinib.
| Drugs | Binding Affinity (−log10(KD|Ki)) | Protein Residue | Distance (Å) | Type of Interactions |
|---|---|---|---|---|
| Irinotecan | 39.6 | THR 176 | 3.21 | Hydrophobic |
| PRO 177 | 3.63 | Hydrophobic | ||
| LEU 221 | 2.33 | Hydrophobic | ||
| ARG 296 | 3.91 | Hydrophobic | ||
| LYS 300 | 3.70 | Hydrophobic | ||
| ALA 302 | 2.66 | Hydrophobic | ||
| LEU 308 | 2.93 | Hydrophobic | ||
| THR 176 | 2.73 | H-bond | ||
| TRP 214 | 2.10 | H-bond | ||
| ARG 296 | 1.78 | H-bond | ||
| ARG 297 | 2.04 | H-bond | ||
| LYS 300 | 2.74 | H-bond | ||
| LYS 137 | 4.48 | Salt Bridge | ||
| Bromocriptine | 42.8 | THR 176 | 3.65 | Hydrophobic |
| GLU 216 | 3.19 | Hydrophobic | ||
| GLN 218 | 2.81 | Hydrophobic | ||
| LEU 221 | 2.79 | Hydrophobic | ||
| ARG 297 | 3.80 | Hydrophobic | ||
| LYS 300 | 3.76 | Hydrophobic | ||
| VAL 306 | 3.41 | Hydrophobic | ||
| LEU 308 | 2.37 | Hydrophobic | ||
| TYR 179 | 2.14 | H-bond | ||
| LEU 308 | 1.04 | H-bond | ||
| LYS 300 | 5.35 | Salt bridge | ||
| Dasatinib | 39.5 | LEU 221 | 2.91 | Hydrophobic |
| LYS 300 | 3.78 | Hydrophobic | ||
| THR 310 | 3.88 | Hydrophobic | ||
| ILE 321 | 2.27 | Hydrophobic | ||
| GLU 139 | 3.53 | H-bond | ||
| GLU 139 | 4.82 | Salt bridge | ||
| Afatinib | 38.3 | ARG 297 | 3.83 | Hydrophobic |
| VAL 306 | 3.73 | Hydrophobic | ||
| LEU 308 | 2.38 | Hydrophobic | ||
| LYS 300 | 1.36 | H-bond | ||
| Leu 308 | 2.53 | H-bond | ||
| GLU 325 | 5.03 | Salt bridge | ||
| Imatinib | 40.3 | THR 176 | 3.82 | Hydrophobic |
| ASP 217 | 3.94 | Hydrophobic | ||
| GLN 218 | 3.91 | Hydrophobic | ||
| ARG 297 | 3.74 | Hydrophobic | ||
| LYS 300 | 3.41 | Hydrophobic | ||
| LEU 308 | 3.23 | Hydrophobic | ||
| THR 310 | 3.71 | Hydrophobic | ||
| ILE 321 | 3.06 | Hydrophobic | ||
| LYS 300 | 2.70 | H-bond | ||
| THR 310 | 2.77 | H-bond | ||
| GLU 139 | 3.34 | Salt bridge |