Fig. 2: Inhibition mechanisms of VMAT2 by TBZ and VBZ.
From: Drug inhibition and substrate transport mechanisms of human VMAT2
a Root mean square deviation (RMSD) plot of MD simulations for TBZ in 1000 ns for three independent replicas. b Slab view of the electrostatic potential surface of TBZ binding site. TBZ is depicted as sticks. The electrostatic potential surface was calculated using the APBS plug-in in PyMOL (red to blue, −50 kT e−1 to +50 kT e−1). The distance of TBZ relative to the inner leaf of the vesicular bilayer is indicated. c Cartoon representation of VMAT2-TBZ showing the binding site of TBZ in the lumen-facing occluded state of VMAT2. d Root mean square deviation (RMSD) plot of MD simulations for VBZ in 1000 ns for three independent replicas. e Slab view of the electrostatic potential surface of VBZ binding site. VBZ is depicted as sticks. f Cartoon representation of VMAT2-VBZ showing the binding site of VBZ in the lumen-facing state of VMAT2. g Structural superposition of VMAT2-TBZ (lumen-facing occluded, blue) and VMAT2-VBZ (lumen-facing open, green) showing the conformational changes between the two states. W318 is highlighted in red.
