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. Author manuscript; available in PMC: 2021 Mar 1.
Published in final edited form as: Eur J Med Chem. 2020 Jan 2;189:112023. doi: 10.1016/j.ejmech.2019.112023

Figure 6. EPZ477 (best) docking model.

Figure 6.

Docked pose of 25 in best docking model (EPZ004777). Protein carbons are colored gray, ligand carbons are colored green, all other atoms by atom type (O red, N blue, S yellow, H white). Dashed lines indicate favorable interactions. In contrast to 9, optimized 25 orients more similarly to the co-crystal ligand. The head group region reproduces pi-pi interactions with F223, inductive interactions with K187 and hydrogen bonding interactions with D222 and F223 (backbone). In the linker region, 25 forms hydrogen bonding interactions with G163 (backbone) and N241, as well as, pi-pi interactions with Y128. The tail group reproduces non-polar and aromatic-hydrogen interactions (D161) also seen in co-crystal ligand.