Programmatic design method for topological protein

Abstract

The present disclosure discloses a programmatic design method for a topological protein, the method comprising the following steps: i) splitting an original structure of a protein-of-interest, and designing possible rewiring approaches according to a target topological structure; ii) evaluating connection approaches between structural motifs and determining priorities of the connection approaches in a subsequent design; iii) for each of the connection approaches, generating new virtual loop regions successively, exhausting all possible combinations of generation orders of the loop regions, creating corresponding spatial relationships, determining the formed chemical topological structures, calculating a formation probability of the target topological structure, and determining a length range of a newly-generated loop region; and iv) designing a length and sequence of the newly-generated loop region of the topological protein. The programmatic design method for topological proteins provided in the present disclosure provides a desirable platform for illustrating the structure-activity relationship of topological proteins and also provides a convenient method for developing functional topological proteins.

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