Structure-based design and confirmation of peptide ligands for neuronal polo-like kinase to promote neuroregeneration.

•The intramolecular KD–PBD interaction in nPLK is investigated at structural level.•Two continuous peptide fragments are identified as hot spots at the interaction interface.•One of the two fragments is potential as self-inhibitory peptide to target nPLK.•The peptide is structurally optimized to derive several mutants with improved activity.