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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 4. Structural analysis and computational modeling of CBX5.

Figure 4.

A. Measured distances (Å) between the center of Y20 (green) and F44 (blue) with Kme3 substituents from H3K9me3. B and C. Contact surface of Kme3 with Y20 (B) and F44 (C) viewed normal to the plane of the ring. Interaction energies (Eint) for Kme3 and each aromatic residue are shown and were calculated at the M06–2X/6–311+G(d,p) level of theory.35 In all panels, the structure of CBX5 bound to H3K9me3 is used (PDB: 3FDT).