An enumerative algorithm for de novo design of proteins with diverse pocket structures

• DOI: 10.1073/pnas.2005412117
• Publication Date: 2020-08-25T00:30:29Z
• Authors: Benjamin Basanta; Matthew J. Bick; Asim K. Bera; Christoffer Norn; Cameron M. Chow; Lauren P. Carter; Inna Goreshnik; Frank Dimaio; David Baker
• Keywords: Protein design; Synthetic Biology; Protein Engineering

Significance Reengineering naturally occurring proteins to have new functions has had considerable impact on industrial and biomedical applications, but is limited by the finite number of known proteins. A promise de novo protein design generate a larger more diverse set structures than currently available. This vision not yet been realized for small-molecule binder or enzyme due complexity pocket-containing structures. Here we present an algorithm that systematically generates NTF2-like with pocket geometries. The scaffold sets, insights gained from detailed structural characterization, computational method generating unlimited numbers should contribute generation binding catalysts.