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. Author manuscript; available in PMC: 2023 Feb 10.
Published in final edited form as: J Med Chem. 2022 Jan 11;65(3):2646–2655. doi: 10.1021/acs.jmedchem.1c02049

Figure 5.

Figure 5.

Structural comparison of CBX5 bound to Kme3 with CBX7 bound to UNC3866 containing Ket2. A. The overlay of the aromatic cages of CBX5 (PDB: 3FDT; with Y20 in green and F44 in blue) bound to H3K9me3 (yellow) and CBX7 bound to UNC3866 (containing Ket2; PDB: 5EPJ, salmon) suggest how dialkylated substrates would bind in the aromatic cage of CBX5. A conserved water-bridged hydrogen bond between di-alkylated substrate and the carbonyl of Y39 in CBX7 (H48 in CBX5) is shown with distances (Å). B. Position of Ket2 from UNC3866 bound to CBX7 as a model for binding in CBX5. Distances (Å) from ligand substituents with respect to the center of the ring of Y20 and F44 (CBX5, grey dashed lines) and F11 and W35 (CBX7, salmon dashed lines) are shown. View rotated ~90° with respect to A. W41/W32 and H48/Y39 are removed for clarity.