| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | azm | Crystal structure of 19F probe-labeled hCAI in complex with acetazolamide | 3w6h | 92.78 |
| 2 | azm | DRUG-PROTEIN INTERACTIONS: STRUCTURE OF SULFONAMIDE DRUG COMPLEXED WITH HUMAN CARBONIC ANHYDRASE I | 1azm | 86.11 |
| 3 | d3b | Crystal structure of human carbonic anhydrase I in complex with the 3-(2,5-dimethylphenyl)-1-(2-hydroxy-5-sulfamoylphenyl)urea inhibitor | 6faf | 83.94 |
| 4 | fo9 | Crystal structure of human carbonic anhydrase I in complex with the inhibitor famotidine | 6g3v | 79.64 |
| 5 | bzw | Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor | 6evr | 77.74 |
| 6 | n19 | Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor | 6ex1 | 77.53 |
| 7 | cjk | Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor | 6f3b | 75.6 |