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. Author manuscript; available in PMC: 2021 Jul 28.
Published in final edited form as: J Med Chem. 2020 Aug 11;63(17):9540–9562. doi: 10.1021/acs.jmedchem.0c00734

Figure 7.

Figure 7.

Ligand poses for AZM, 22 and 26 generated by MD simulation in the active site of the Efα-CA. Ligands, residues and waters important for ligand interactions shown as sticks. Polar hydrogens shown for clarity of proposed hydrogen bond interactions (yellow dashed lines). (A) Generated pose for AZM (green sticks) in the Efα-CA site. (B) Generated pose for 22 (cyan sticks). (C) Predicted binding pose for 26 (yellow sticks). (D) Overlaid ligands show the alternative positions adopted by analogs 22 and 26 compared to AZM. (E) Surface representation of Efα-CA with 22 (cyan sticks) and 26 (yellow sticks). The hydrophobic patch lined with Leu178, Pro181, and Pro182 shown as red surface. Polar patch lined by Glu67, Lys69, and Asn70 shown as blue surface. Images generated using PyMol.