Recognition of Actinides by Siderocalin

Plain
simulations and enhanced sampling unveil a novel siderocalin
(Scn) recognition mode for An–Ent (where An = actinides and
Ent = enterobactin) complexes and identify a “seesaw”
relationship between actinide affinity to Ent and Scn recognition
to an An–Ent complex. Electrostatic interactions predominantly
govern competitive binding in both processes. Additionally, hydrolysis-induced
negative charge, water expulsion-driven entropy, and Ent’s
conformational adaptability collectively enhance high-affinity recognition.