Binding interaction of α-tetralone in the substrate binding site of PyAeADHII/NADPH predicted by AutoDock.

<p>a) Binding mode 1, α-tetralone was positioned on top of the nicotinamide ring as a stacking interaction, and the oxygen atom formed a H-bonding interaction with the side chain of residue Asn-39 (3.5 Å). b) α-tetralone again forms stacking interaction with nicotinamide ring, but the oxygen atom was orientated towards residue Arg-88 forming a H-bonding interaction (3.0 Å). PyAeADHII is shown as a cartoon (green) and residues in the substrate binding site are shown as sticks (carbon colored in yellow, nitrogen in blue, oxygen in red). NADPH (carbons are in grey) and the substrate α-tetralone (carbon are in orange) are shown as sticks.