Skip to main content
. Author manuscript; available in PMC: 2011 Mar 17.
Published in final edited form as: ACS Chem Neurosci. 2010 Mar 17;1(3):223–233. doi: 10.1021/cn900032u

Figure 1.

Figure 1

Confirmed and postulated substrate and inhibitor binding pockets within a DAT molecular model. A superposition of DAT-ligand docking poses is shown. Leucine (yellow sticks) is positioned in the pocket analogous to that found in the LeuT crystal structure (5). The primary binding pocket (S1) for dopamine (green sticks) colocalized with that of the analogous leucine pocket (4). A secondary dopamine pocket (S2) was found in the extracellular vestibule (4, 7). The primary inhibitor site is represented by cocaine (red sticks), overlapping the primary substrate binding site (3). The secondary (vestibular) inhibitor pocket used for in silico screening is delineated by a Connolly surface (green cloud); various poses of docked cocaine and dopamine are shown. MOE 2007 was used to generate the models and docking and the Pymol (DeLano Scientific) educational version (2007) was used to render the complex.