Supplementary figures.docx (6.31 MB)

9-Cyclopropylmethoxy-dihydrotetrabenazine and its stereoisomers as vesicular monoamine transporter-2 inhibitors - Supplementary figures.docx

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posted on 2022-05-31, 09:23 authored by Wenyan Wang, Shilan Lin, Guangying Du, Xinfa Bai, Jing Lu, Liang Ye, Hongbo Wang, Rui Zhang, Jingwei Tian

Figure S1. Binding modes of (2R,3R,11bR)-13a (A), (2S,3R,11bR)-13a (B), (2R,3S,11bR)-13a (C), (2S,3R,11bS)-13a (D), (2S,3S,11bR)-13a (E), (2R,3R,11bS)-13a (F), (2S,3S,11bS)-13a (G), (2R,3S,11bS)-13a (H) into VMAT2. Hydrogen bonds and hydrophobic interactions are shown as green dashed lines and red “eyelashes”, respectively.

The 2D plots are generated using LIGPLOT v2.2.4 [1].

[1] Laskowski, R. A.; Swindells, M. B., LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery. Journal of Chemical Information and Modeling 2011, 51 (10), 2778-2786.

Figure S2. The bindings of compounds and VMAT2. Cyan: (2R, 3S, 11bR)-13a; green: (2S, 3S, 11bR)-13a

Figure S3. 3D structure of VMAT2. The protein and key residues were shown in yellow cartoon and blue sticks, and the compound (2R, 3S, 11bR)-13a was shown in cyan sticks.