Figure 4 | Scientific Reports

Figure 4

From: Integrated transcriptomics- and structure-based drug repositioning identifies drugs with proteasome inhibitor properties

Figure 4

Candidate compounds based on the drug repositioning virtual screen. (A) 2D structure of the selected compounds including the corresponding code and the docking score. (B) 3D structure of the complex between β5 catalytic site and manumycin-A, as determined by molecular docking calculations. The β5 subunit is shown as lead blue ribbons. Key residues and the manumycin-A molecule are colored as atom type. In the zoomed-in section, hydrophobic interactions and hydrogen bonds are shown as dashed lines in light pink and green, respectively. (C) 2D ligand interaction diagram generated by discovery studio–BIOVIA software.

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