| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | 5p7 | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | 5aqw | 90.75 |
| 2 | adn | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | 5aqy | 89.44 |
| 3 | 3um | HEAT SHOCK PROTEIN 70 SUBSTRATE BINDING DOMAIN WITH COVALENTLY LINKED NOVOLACTONE | 4wv7 | 86.03 |
| 4 | sgv | HSP72 with adenosine-derived inhibitor | 5aqz | 83.12 |
| 5 | kc7 | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | 5aqx | 82.16 |
| 6 | gb8 | HSP72 with adenosine-derived inhibitor | 5ar0 | 80.32 |
| 7 | 3fd | Crystal structure of human HSP70 complexed with 4-{(2R,3S,4R)-5-[(R)-6-Amino-8-(3,4-dichloro-benzylamino)-purin-9-yl]-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxymethyl}-benzonitrile | 4io8 | 74.01 |
| 8 | ti8 | HSP72-NBD bound to compound TCI 8 - Tyr15 in up-conformation | 5mkr | 70.26 |
| 9 | ti8 | HSP72-NBD bound to compound TCI 8 - Tyr15 in down-conformation | 5mks | 66.77 |