Table 4.
The binding energy and Hydrophobic Interactions for isocnidilide drugs with target proteins.
| Protein (PDB) |
Binding Energy | Residue | AA | Distance | Ligand Atom | Protein Atom |
|---|---|---|---|---|---|---|
| 1KZN | −6.82 kcal/mol |
43A | VAL | 3.28 | 1787 | 271 |
| 47A | ALA | 3.70 | 1783 | 306 | ||
| 50A | GLU | 3.53 | 1792 | 331 | ||
| 71A | VAL | 3.51 | 1786 | 517 | ||
| 78A | ILE | 3.87 | 1792 | 582 | ||
| 3NM8 | −6.59 kcal/mol |
202A | ALA | 3.73 | 5452 | 1671 |
| 203A | GLN | 3.88 | 5450 | 1677 | ||
| 210A | PHE | 3.51 | 5457 | 1763 | ||
| 385A | TYR | 3.74 | 5455 | 3526 | ||
| 348A | TYR | 3.83 | 5457 | 3524 | ||
| 387A | TRP | 3.52 | 5452 | 3551 | ||
| 390A | LEU | 3.63 | 5452 | 3589 | ||
| 1CX2 | −8.37 kcal/mol |
177A | TYR | 3.06 | 2904 | 1732 |
| 241A | TRP | 3.13 | 2903 | 2392 | ||
| 242A | GLN | 3.76 | 2895 | 2399 |