Figure 5. Low-energy binding conformations of a) 1, b) MLN4924 and c) both 1 and ATP bound to NAE heterodimer generated by virtual ligand docking.

Proteins APPBP1 (blue), UBA3 (purple) and NEDD8 (yellow) are displayed in ribbon form. Small molecules are depicted as a ball-and-stick model showing showing carbon (yellow), hydrogen (grey), oxygen (red), nitrogen (blue), phosphorus (orange) and sulfur (green). Non-polar hydrogens were not shown.