Crystal structure of dihydrofolate reductase from the filarial nematode W. bancrofti in complex with NADPH and folate
Fig 5
Results of molecular docking of folate and antifolates into the WbDHFR active site using AutoDock Vina.
Hydrogen bonds between the co-crystallized folate (A) and WbDHFR (PDB: 8E4F) are denoted as yellow dashes. Green dashes indicate potential hydrogen bonds between the docked antifolates and WbDHFR. In panel A, co-crystallized folate (yellow) and docked folate (orange) exhibit comparable conformations (See Fig A in S1 Text for structures). Larger inhibitors that resemble folate, i.e. methotrexate (green; B) and aminopterin (pink; E) and smaller antifolates pyrimethamine (magenta; C), trimethoprim (dark red, D), and trimetrexate (yellow, F), are shown. The energy scores from AutoDock Vina and Schrödinger Glide for docked ligands are shown in G.