Table 6.
Interacting residues of ERK with Dactinomycin, Bromocriptine, Temsirolimus, Everolimus, and Docetaxel.
| Drugs | Binding Affinity (−log10(KD|Ki)) | Protein Residue | Distance (Å) | Type of Interactions |
|---|---|---|---|---|
| Dactinomycin | 37.7 | ILE 31 | 3.63 | Hydrophobic |
| ALA 35 | 3.61 | Hydrophobic | ||
| TYR 36 | 3.96 | Hydrophobic | ||
| VAL 39 | 3.53 | Hydrophobic | ||
| GLU 53 | 3.49 | H-bond | ||
| ARG 67 | 2.18 | H-bond | ||
| LYS 151 | 4.00 | Salt bridge | ||
| Bromocriptine | 32.7 | VAL 39 | 3.47 | Hydrophobic |
| ALA 52 | 3.71 | Hydrophobic | ||
| LYS 54 | 3.88 | Hydrophobic | ||
| ILE 84 | 3.06 | Hydrophobic | ||
| LEU 156 | 3.97 | Hydrophobic | ||
| TYR 36 | 2.08 | H-bond | ||
| GLY 37 | 3.45 | H-bond | ||
| LYS 54 | 2.17 | H-bond | ||
| ASP 167 | 2.74 | H-bond | ||
| ASP 111 | 3.15 | Halogen bond | ||
| LYS 114 | 3.92 | Halogen bond | ||
| ARG 67 | 4.55 | Salt bridge | ||
| Temsirolimus | 37.8 | TYR 36 | 3.51 | Hydrophobic |
| VAL 39 | 3.34 | Hydrophobic | ||
| TYR 113 | 3.97 | Hydrophobic | ||
| LEU 156 | 3.70 | Hydrophobic | ||
| GLU 33 | 3.07 | H-bond | ||
| LYS 54 | 2.42 | H-bond | ||
| ARG 67 | 3.11 | H-bond | ||
| GLU 71 | 2.55 | H-bond | ||
| SER 153 | 2.98 | H-bond | ||
| LYS 114 | 5.29 | Salt bridge | ||
| LYS 151 | 3.93 | Salt bridge | ||
| Everolimus | 41.2 | VAL 39 | 3.49 | Hydrophobic |
| LEU 170 | 3.72 | Hydrophobic | ||
| GLU 33 | 2.89 | H-bond | ||
| TYR 36 | 1.83 | H-bond | ||
| LYS 54 | 2.68 | H-bond | ||
| TYR 64 | 3.08 | H-bond | ||
| GLU 71 | 1.90 | H-bond | ||
| ASP 167 | 3.31 | H-bond | ||
| LYS 151 | 3.21 | Salt bridge | ||
| Docetaxel | 38.3 | ILE 31 | 3.54 | Hydrophobic |
| ALA 35 | 3.76 | Hydrophobic | ||
| TYR 36 | 3.83 | Hydrophobic | ||
| VAL 39 | 3.50 | Hydrophobic | ||
| ALA 52 | 3.59 | Hydrophobic | ||
| ILE 56 | 3.49 | Hydrophobic | ||
| TYR 64 | 3.67 | Hydrophobic | ||
| ILE 84 | 3.26 | Hydrophobic | ||
| LEU 156 | 3.49 | Hydrophobic | ||
| ALA 35 | 3.09 | H-bond | ||
| LYS 54 | 2.73 | H-bond | ||
| LYS 151 | 2.21 | H-bond | ||
| ASN 154 | 3.42 | H-bond | ||
| ASP 167 | 2.57 | H-bond | ||
| LYS 54 | 5.04 | Salt bridge | ||
| ARG 67 | 4.76 | Salt bridge |