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. Author manuscript; available in PMC: 2017 Jul 28.
Published in final edited form as: J Med Chem. 2016 Jul 13;59(14):6860–6877. doi: 10.1021/acs.jmedchem.6b00689

Figure 2.

Figure 2

Docking poses of the selected methanocarba derivatives in complex with the closed form of hAdK (PDB ID: 2I6A) obtained after IFD: 30 (A) and 57 (B), both derivatives of prototypical AdK inhibitor 1a; 34 (C) and 57 (D), both containing two phenyl rings. Ligand and side chains of residues important for ligand recognition are represented as line and sticks, respectively. H-bonds are pictured as yellow dashed lines, while π–π stacking interactions are indicated by blue dashed lines, with the centroids of the aromatic rings displayed as cyan spheres. Nonpolar hydrogen atoms are omitted.