| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | si6 | Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex | 4xrz | 98.52 |
| 2 | pn0 | V308E mutant of cytochrome P450 2D6 complexed with prinomastat | 6csd | 98.38 |
| 3 | pn0 | Competitive replacement of thioridazine by prinomastat in crystals of cytochrome P450 2D6 | 3tda | 97.78 |
| 4 | qdn | Human Cytochrome P450 2D6 Quinidine Complex | 4wnu | 97.25 |
| 5 | pn0 | Human Cytochrome P450 (CYP) 2D6 - Prinomastat Complex | 3qm4 | 96.99 |
| 6 | si5 | Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex | 4xry | 94.68 |
| 7 | p6m | Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | 5tfu | 92.89 |
| 8 | p6u | Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | 5tft | 89.57 |
| 9 | qi9 | Human Cytochrome P450 2D6 Quinine Complex | 4wnv | 87.9 |