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. 2019 Sep 13;10(10):1443–1449. doi: 10.1021/acsmedchemlett.9b00243

Figure 4.

Figure 4

Cocrystal structures of 32 (A,B), and 33 (C,D) (6P39, 6P3A) showing binding modes to TAF1(2). (A) Cutaway of 32 binding within the KAc pocket, showing H-bonding (dashes) to conserved Asn (sticks), and packing against the WPF shelf (spheres). (B) Transparent surface view of 32 (spheres) packing against Val1547 (spheres). (C) Cutaway of 33 binding within the KAc pocket, showing H-bonding (dashes) to conserved Asn (sticks), packing against WPF shelf (spheres), and position of “backstop” residue Ile1575 (sticks). (D) Surface representation of 33 showing extended conformation of the 1-butenyl group into the floor of the KAc pocket.