| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | 3wf | Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol and the pesticide trans-nonachlor | 4x1g | 98.64 |
| 2 | 40u | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1 | 4xhd | 93.99 |
| 3 | 2q4 | Crystal Structure Of the Human PXR-LBD In Complex With N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide | 4ny9 | 93.22 |
| 4 | 3wf | Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol | 4x1f | 92.86 |
| 5 | kub | CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH XPC-7455 | 6s41 | 92.32 |
| 6 | hyf | Crystal Structure of the Human Pregane X Receptor Ligand Binding Domain in Complex with Hyperforin, a Constituent of St. John's Wort | 1m13 | 92.19 |
| 7 | xgh | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES | 6bns | 86.97 |