Fig. 4: The central pockets can accommodate a wide range of small-molecule ligands.
From: Hallucination of closed repeat proteins containing central pockets
a, Examples of computationally designed binding interactions for diverse ligands in pockets of diverse pseudocyclic scaffolds. Designed proteins are shown as gray cartoons and sticks, and the ligands are shown as pink sticks. Oxygen, nitrogen, phosphorus, and chlorine elements are colored in red, blue, orange, and green, respectively. b, Barplots showing the composition of input scaffolds (pseudocyclic designs, native structures from the PDBBind database, and designed NTF2s from Basanta et al.16) and subsequent composition of the best-ranked small-molecule binders (each scaffold can contribute up to 30 binders) for diverse ligands. c, The numbers of unique backbone scaffolds selected on the basis of the top 1% designed interface character from each type of scaffold are listed. LFX, levofloxacin; LEV, lenvatinib; DSP, dapsone; D6C, diltiazem; FCN, fosfomycin; LFN, lumiflavin; CHD, cholic acid.
