De novo design of a protein fold for small-molecule binding through aromatic π stacking
Stephanie T. Ouchida, Maggie Horst, Xuxu Gou, Ian J. Bakanas, A. Katherine Hatstat, Lee Schnaider, Morgan E. Diolaiti, Alan Ashworth, William F. DeGrado
This paper designs a de novo protein fold that binds doxorubicin with high affinity through aromatic π-stacking, revealing a new 5-helix globular fold.
bioRxiv · Aug 7, 2026 · PreprintBiochemistry