Table 13.
Distances and BFE between ligands and Chk1.
| Molecule | Aminoacid | Distance (Å) | Type | BFE (kcal mol-1) |
|---|---|---|---|---|
| ZYU | CYS87 | 2.865 | Hydrogen bond | -5.37 |
| CYS87 | 3.302 | Carbon-hydrogen bond | ||
| GLU85 | 1.730 | Hydrogen bond | ||
| GLU91 | 3.402 | Carbon-hydrogen bond | ||
| LEU15 | 3.515 | Carbon-hydrogen bond | ||
| GLY16 | 3.236 | Carbon-hydrogen bond | ||
| Caffeine | GLU85 | 2.916 | Carbon-hydrogen bond | -5.14 |
| CYS87 | 2.940 | Carbon-hydrogen bond | ||
| LEU15 | 3.528 | Pi-sigma | ||
| Molecule 03 | CYS87 | 2.879 | Hydrogen bond | -5.90 |
| CYS87 | 2.401 | Hydrogen bond | ||
| TYR86 | 2.985 | Carbon-hydrogen bond | ||
| LEU137 | 3.560 | Pi-sigma | ||
| LEU15 | 3.581 | Pi-sigma | ||
| ZINC08992920 | CYS87 | 2.911 | Hydrogen bond | -7.13 |
| CYS87 | 3.337 | Carbon-hydrogen bond | ||
| GLU91 | 2.007 | Hydrogen bond | ||
| LEU137 | 3.753 | Pi-sigma | ||
| LEU15 | 3.867 | Pi-sigma | ||
| ZINC08706191 | CYS87 | 2.947 | Hydrogen bond | -7.41 |
| CYS87 | 3.165 | Carbon-hydrogen bond | ||
| GLU91 | 2.428 | Hydrogen bond | ||
| LEU15 | 3.836 | Pi-sigma | ||
| LEU15 | 3.930 | Pi-sigma |