Positive allosteric modulators of lecithin: Cholesterol acyltransferase adjust the orientation of the membrane-binding domain and alter its spatial free energy profile
Fig 6
(Left) Steered molecular dynamics analysis showing the distance of the α-carbon atom of MET66 from the initial position as a function of time. (Right) Superimposed snapshots illustrating the pulling pathway of the lid loop. The light red and blue cartoon or van der Waals renderings mark the lid loop’s open and closed states, respectively. The rest of the LCAT enzyme is rendered as a grey cartoon representation. The black arrow indicates the movement of the lid loop during the pulling simulations. The active site tunnel opening is marked with a yellow sphere.