Fig. 3.

LEFT: Lowest energy binding pose of kynuramine (12, green) into the complex of AM‐2201 (4) in MAO‐A. RIGHT: Lowest energy binding pose of benzylamine (11, pink) into the complex of AM‐2201 (4) in MAO‐B. Compounds 11 and 12 can be seen on the outer surface of the MAO proteins, indicated by a black circle. AM‐2201 (4) is bound to the active site inside both proteins, indicated by a blue circle. The cofactor, FAD, can also be seen under the outer surface of the protein. Structure figures were generated using pymol (The PyMOL Molecular Graphics System, Version 2.4.1, Schrödinger, LLC).