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. Author manuscript; available in PMC: 2020 Jun 27.
Published in final edited form as: J Med Chem. 2019 Jun 12;62(12):5810–5831. doi: 10.1021/acs.jmedchem.9b00136

Figure 5.

Figure 5.

Crystal structure of AAK1 (grey) in complex with compound 1 (purple), PDB ID 5L4Q. A: Overview of the crystal structure of AAK1. Highlighted are areas that are important for kinase function. Compound 1 bound at the hinge is shown. ASCH = Activation Segment C-terminal Helix, a feature unique to kinases of the NAK family. B: 2Fo-Fc Electron density map contoured at 1σ around compound 1, showing the fit of the model to the map. C and D: Detailed views of the interactions of compound 1 in the ATP-binding site from two orientations. Black dotted lines indicate polar interactions, red spheres indicate water molecules. Note that residues 48–63 from β1 and β2 are removed from C for clarity.