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(A) Full length structure of IKKβ showing kinase domain (KD), ubiquitin-like domain (ULD) and scaffold dimerization domain (SDD), and interaction of 7b and 7k with the ULD. (B) predicted Glide score (GScore) for the two molecules, (C&D) predicted binding poses of molecules 7b and 7k, respectively at the ULD. (E) binding affinity estimates from MM-GBSA calculations. (F-G) molecular interactions of 7b and 7k with IKKβ amino acid residues.
