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. Author manuscript; available in PMC: 2021 Nov 10.
Published in final edited form as: J Chem Theory Comput. 2020 Oct 13;16(11):7184–7194. doi: 10.1021/acs.jctc.0c00847

Figure 10.

Figure 10.

Renderings from the crystal structures for (A) 1 and (B) 2 bound to the JH2 domain of JAK2 kinase (PDB IDs 6OBF and 6XJK). Some hydrogen bonds are noted with dashed lines and the strong cation- π interactions with Lys581 in magenta.