Fig. 5: Binding pocket representations from crystallographic structures. | Nature Communications

Fig. 5: Binding pocket representations from crystallographic structures.

From: Harnessing free energy calculations for kinome-wide selectivity in drug discovery campaigns with a Wee1 case study

Fig. 5

a Compound 10 (PDB ID: 9D0R), b compound 11 (PDB ID: 9D0Q), c compound 14 (PDB ID: 9D0S), d PD-166285 (compound 15; PDB ID: 5VC547), and e overlay of compounds 10, 11, and 14 (green) with AZD1775 (orange) in the Wee1 binding pocket (select residues for 5V5Y displayed in cyan ribbons and gray surface). All ligand interaction diagrams generated in Maestro (Schrödinger Release 2024-2: Maestro, Schrödinger, LLC, New York, NY, 2024).

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