Mutation-Guided Recovery of Ligand-Compatible Holo-Like Conformations in Proteins with Cryptic Pockets.

Abstract excerpt

Cryptic pockets are transient ligand-binding sites that remain hidden in apo protein structures and become accessible only through conformational change, making them difficult to identify and exploit in structure-based ligand discovery. Although recent AI/ML approaches can identify residues associated with cryptic pocket formation, they do not directly yield the corresponding holo-like conformations....

Topics

• Ligands
• Mutation
• Protein Conformation
• beta-Lactamases
• Binding Sites
• Animals
• Molecular Docking Simulation