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Choline oxidase converts choline to glycine betaine via hydride transfer. Computational models reveal key interactions and the role of active-site histidine in this enzyme-catalyzed oxidation reaction.

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Area of Science:

  • Biochemistry
  • Enzymology
  • Computational Chemistry

Background:

  • Choline oxidase catalyzes the oxidation of choline to glycine betaine, a crucial step in osmoregulation.
  • The reaction mechanism involves a two-step pathway with flavin as a cofactor.
  • Kinetic studies suggest a hydride ion transfer from choline to flavin is rate-limiting.

Purpose of the Study:

  • To elucidate the hydride-transfer mechanism in choline oxidase using computational approaches.
  • To model the enzyme's active site, including choline, flavin, and key amino acid residues.
  • To investigate the influence of active-site protonation states on reaction energetics.

Main Methods:

  • Utilized the crystal structure of the glycine betaine-choline oxidase complex.
  • Employed two computational systems: pure density functional theory (DFT) and a hybrid ONIOM approach (DFT/MM).
  • Formulated in silico model active sites to simulate hydride transfer using atomistic detail and noncovalent interactions.

Main Results:

  • Evaluated and compared geometries and energetics of the hydride-transfer process using both computational systems.
  • Identified critical chemical interactions between substrates and active-site residues.
  • Assessed the impact of histidine protonation on hydride transfer energetics and evaluated the second hydride transfer and betaine aldehyde hydration.

Conclusions:

  • Computational models successfully simulated the hydride-transfer steps in choline oxidase.
  • The study provides insights into the atomistic details of the enzymatic reaction mechanism.
  • Highlights the importance of active-site microenvironment and protonation states for enzyme catalysis.