Paramagnetic Nuclear Magnetic Resonance Relaxation and Molecular Mechanics Studies of the Chloroperoxidase–Indole Complex: Insights into the Mechanism of Chloroperoxidase-Catalyzed Regioselective Oxidation of Indole

摘要: To unravel the mechanism of chloroperoxidase (CPO)-catalyzed regioselective oxidation indole, we studied structure CPO–indole complex using nuclear magnetic resonance (NMR) relaxation measurements and computational techniques. The dissociation constant (KD) was calculated to be approximately 21 mM. distances (r) between protons indole heme iron via NMR molecular docking revealed that pyrrole ring is oriented toward with its 2-H pointing directly at iron. Both KD r values are independent pH in range 3.0–6.5. stability also concentration chloride or iodide ion. Molecular suggests formation a hydrogen bond NH group carboxyl O Glu 183 binding CPO. Simulated annealing from experiments as dista...