Fig. 5: The FAD and ATP-binding site opening distances for the apo and holo ACOX-1.1 MD simulations. | Nature Communications

Fig. 5: The FAD and ATP-binding site opening distances for the apo and holo ACOX-1.1 MD simulations.

From: ATP allosterically regulates an acyl-CoA oxidase

Fig. 5

a, b The size of the FAD and ATP-binding site openings for each system, plotting (a) the size of the ATP opening on subunit A versus the size of the ATP opening on subunit B and (b) the size of the FAD opening on subunit A versus the size of the FAD opening on subunit B. The systems included apo ACOX-1.1, holo ACOX-1.1, apo ACOX-1.1 replicating the waters from subunit A for both subunits, and apo ACOX-1.1 replicating the waters from subunit B for both subunits. A plot was done for each system for 10 MD simulationsā€”2ā€‰Ī¼s each (first row), 20 MD simulationsā€”2ā€‰Ī¼s each (second row) or 20 MD simulationsā€”4ā€‰Ī¼s each (third row).

Back to article page