De novo design of diverse small molecule binders and sensors using Shape Complementary Pseudocycles.

Linna AnMeerit SaidLong TranSagardip MajumderInna GoreshnikGyu Rie LeeDavid JuergensJustas DauparasIvan AnishchenkoBrian CoventryAsim K BeraAlex KangPaul M LevineValentina AlvarezArvind PillaiChristoffer NornDavid FeldmanDmitri ZorineDerrick R HicksXinting LiMariana Garcia SanchezDionne K VafeadosPatrick J SalvesonAnastassia A VorobievaDavid Baker

Published in: bioRxiv : the preprint server for biology (2023)

We use a pseuodocycle-based shape complementarity optimizing approach to design nanomolar binders to diverse ligands, including the flexible and polar methotrexate and thyroxine, that can be directly converted into ligand-gated nanopores and chemically induced dimerization systems.

Keyphrases

small molecule
high glucose
diabetic rats
solid state
high dose
protein protein
drug induced
ionic liquid
oxidative stress
stress induced