Dihydrofolate Reductase with its two Ligands and the FlexS-prediction for Methotrexate

The Pocket of Dihydrofolate Reductase as a molecular surface colored with the H-bonding ability with its two ligands Dihydrofolate (green) and Methotrexate (yellow) and the predicted orientation and conformation for MTX (red).

(picture created with SYBYL)