Table 1.
Control molecular dockings between hKATII and kynurenine
| Protein | Ligand | Protomol | Total Score | C Score |
|---|---|---|---|---|
| 2R2N | pdb2r2n_ligand | Ligand extraction | 8.053 | 5 |
| 2R2N | Kynurenine_z | Ligand extraction | 6.1745 | 4 |
| 2R2N | FC101b_inactive | Ligand extraction | 7.3148 | 2 |
| 2R2N | FC101a_04 | Ligand extraction | 6.5068 | 1 |
| 2QLR | pdb2r2n_ligand | Automatic mode | 5.1002 | 5 |
| 2QLR | Kynurenine_z | Automatic mode | 4.3048 | 5 |
| 2QLR | FC101b_inactive | Automatic mode | 6.2713 | 4 |
| 2QLR | FC101a_04 | Automatic mode | 5.2248 | 2 |
These dockings were used to determine the molecular docking protocol applied to FC101a and proteins of interest. Kynurenine, represented by pdb2r2n_ligand and Kynurenine_z, are the natural substrates of 2R2N and 2QLR; all four dockings received a C Score ≥ 4, evidence to the validity of C Score in accurately ranking compounds of similar structure to kynurenine