Binding and sensing diverse small molecules using shape-complementary pseudocycles
Linna An,
Meerit Said,
Long Tran
et al.
Abstract:We describe an approach for designing high-affinity small molecule–binding proteins poised for downstream sensing. We use deep learning–generated pseudocycles with repeating structural units surrounding central binding pockets with widely varying shapes that depend on the geometry and number of the repeat units. We dock small molecules of interest into the most shape complementary of these pseudocycles, design the interaction surfaces for high binding affinity, and experimentally screen to identify designs wit… Show more
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