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. Author manuscript; available in PMC: 2023 Apr 28.
Published in final edited form as: J Med Chem. 2022 Apr 18;65(8):6287–6312. doi: 10.1021/acs.jmedchem.2c00195

Figure 2.

Figure 2.

X-ray co-crystal structure of 1 bound to the WDR5 WIN site (PDB ID: 6UCS).35 (A) Compound 1 (yellow carbon-capped sticks) bound to WDR5 represented as semitransparent electrostatic potential surface with labeled S2, S4, and S7 binding regions. (B) Key H-bond and π–π stacking binding interactions (red dashed lines) of the core unit and denoted WDR5 residues (green sticks). (C) Key H-bond and π–π stacking binding interactions (red dashed lines) of the P2 unit in the S2 subsite and denoted WDR5 residues (green sticks). (D) Binding interactions of the P4 unit represented as space-filling dots in the S4 subsite (gray surface). (E) Binding interactions of the P7 unit represented as space-filling dots in the S7 subsite (gray surface).