| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | 2ge | Structure of human MTH1 in complex with TH588 | 4n1u | 97.11 |
| 2 | rje | Potent and selective inhibitors of MTH1 probe its role in cancer cell survival | 5ant | 96.38 |
| 3 | 58t | MTH1 in complex with compound 15 | 5anu | 96.22 |
| 4 | c9q | Complex between MTH1 and compound 7 (a 7-azaindole-2-amide derivative) | 6f1x | 95.08 |
| 5 | rgj | MTH1 in complex with compound 15 | 5anv | 94 |
| 6 | 8xt | BAY-707 in complex with MTH1 | 5nhy | 93.93 |
| 7 | 9cq | MTH1 in complex with compound 24 | 5anw | 93.52 |
| 8 | rx8 | Potent and selective inhibitors of MTH1 probe its role in cancer cell survival | 5ans | 91.14 |
| 9 | rux | MTH1 in complex with Ruthenium-based inhibitor | 3whw | 89.19 |
| 10 | vgh | Crystal structure of NUDT1 (MTH1) with R-crizotinib | 4c9w | 82.93 |
| 11 | vhs | Crystal structure of NUDT1 (MTH1) with S-crizotinib | 4c9x | 81.96 |
| 12 | mku | Crystal structure of MTH1 in complex with 3-isomangostin | 6aa5 | 81.49 |
| 13 | vgh | Crystal structure of MTH1 in complex with 18-Crown-6 | 6imz | 78.26 |
| 14 | mks | Crystal structure of MTH1 in complex with alpha-mangostin (cocktail No. 9) | 6aa4 | 77.91 |