Fig. 4
From: In-silico guided chemical exploration of KDM4A fragments hits
Comparison of the binding pose of compound 1 and lead compound QC6352. A Compound 1 binding pose retrieved from Induced-fit docking with 2D ligand–protein interaction. In the picture, pyridine moiety establishes a pi–pi interaction with Phe185. The metal ion is linked to pyridine nitrogen atom and carbonyl group in a bidentate manner. Moreover, the 4- carboxylic acid interacts through a salt bridge with Lys 206, and H-bonds with Tyr 132 and ASN 198. B Superimposition of QC6352, in yellow, and compound 1, in pink, in complex with KDM4A