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. 2020 Mar 22;25(6):1439. doi: 10.3390/molecules25061439

Figure 6.

Figure 6

Molecular docking (Rhodium®) of (5) to the human 20S (pdb: 5LE5; [35]), pointed to the α1/α2 pocket as the preferred binding site. (A) Surface rendering of a fragment of the α face with (5) protruding from the pocket; below–α face with orange colored (5) and α1/α2. (B) Zoom-in of proposed positioning of (5) in the binding pocket. (C) Schematic positioning of (5) in the α face binding pocket. (D) Molecular dynamics simulation of (5) (from [24]) with putative functional significance of the N-terminal and C-terminal fragments for interactions with the proteasome.