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. Author manuscript; available in PMC: 2021 Mar 17.
Published in final edited form as: Acc Chem Res. 2020 Mar 5;53(3):654–661. doi: 10.1021/acs.accounts.9b00613

Figure 2.

Figure 2.

a. Representative snapshot from the most populated cluster of an equilibrium MD simulation of apo VHL. The binding-site lining residues (highlighted in slate blue) adopt a collapsed conformation with low druggability score b. A JEDI-biased MD simulation of apo VHL has rearranged the binding-site lining residues in a druggable conformation. In both panels an overlay of the crystallographic structure of a VHL ligand is displayed in orange sticks. Red arrows highlight the main structural changes.