| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | f21 | Structure of hPNMT with inhibitor 3-fluoromethyl-7-thiomorpholinosulfonamide-THIQ and AdoMet | 2g72 | 99.91 |
| 2 | tmj | Structure of hPNMT with inhibitor 7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy | 2ony | 99.79 |
| 3 | f83 | Structure of hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy | 2g8n | 99.7 |
| 4 | f83 | Structure of K57A hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy (SAH) | 2obf | 99.51 |
| 5 | tmj | Structure of K57A hPNMT with inhibitor 7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy | 2onz | 99.35 |
| 6 | 2d5 | Crystal Structure of hPNMT in Complex with bisubstrate inhibitor N-(3-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)propyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide | 4mq4 | 99.13 |
| 7 | f21 | Structure of K57A hPNMT with inhibitor 3-fluoromethyl-7-thiomorpholinosulfonamide-THIQ and AdoHcy | 2opb | 99.06 |