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. 2016 Feb 25;59(10):4462–4475. doi: 10.1021/acs.jmedchem.5b01865

Figure 1.

Figure 1

Binding mode of the methylpyridopyrimidinone 3 or dimethylpyridinone 4 scaffold in BRD9 BD (compound 3: PDB code 5F2P; compound 4: PDB code 5F25). (a) Structures and binding affinities of compounds 3 and 4 identified by FBS screening and virtual screening of HiCos library, respectively. (b, c) Binding mode of (b) 3 and (c) 4 in the BRD9 BD: H-bond to Asn100, water-bridged interaction with Tyr57, π-stacking with Tyr106, and C–H π-interaction with Ile53. Important amino acids for binding to the BRD9 BD are indicated. ZA channel, anchor region, and N-side are indicated in blue.