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. Author manuscript; available in PMC: 2023 Mar 5.
Published in final edited form as: Eur J Med Chem. 2022 Jan 10;231:114103. doi: 10.1016/j.ejmech.2022.114103

Fig. 3.

Fig. 3.

Docking of (N)-methanocarba-7-deazaadenosine 5’-ester derivative 60 in the drug-binding pocket of human ABCG2. The cryo-EM structure of a human ABCG2 mutant bound to E1S (PDBID: 6HCO) was used as a template for docking. On the left side, the structure of ABCG2 depicts the two monomers of (G2 and G2’) in cyan and yellow cartoons and the binding site for the compound 60 is boxed. The close-up in the right panel depicts the expanded region showing the lowest energy docking pose for compound 60 and the residues in the drug-binding pocket interacting with it. A total of 21 residues were identified to be within 4.5 Å of compound 60, and eleven of these (highlighted in yellow) were also within 4.5 Å of substrate E1S.