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. 2016 Mar 22;59(7):3272–3302. doi: 10.1021/acs.jmedchem.6b00007

Figure 8.

Figure 8

X-ray crystal structures of Ar3 analogues (a) 26a (PDB 5IBI) and (b) 26h (PDB 5IBH) in complex with CYP121. Both compounds closely recapitulated the binding mode of lead 2. Ar3 substituents remained flexible, interacting only with active site water molecules for 26a or forming novel interactions with active site residues Ala75 and Asn74 for 26h. The omit Fo – Fc electron density maps of ligands 26a and 26h contoured to 3σ have been provided in Supporting Information Figure S5. Figures prepared using PyMOL v1.7.4 (Schrödinger, LLC).