Crystallographic snapshots of the complete reaction cycle of nicotine degradation by an amine oxidase of the monoamine oxidase (MAO) family

Proc Natl Acad Sci U S A. 2011 Mar 22;108(12):4800-5. doi: 10.1073/pnas.1016684108. Epub 2011 Mar 7.

Abstract

FAD-linked oxidases constitute a class of enzymes which catalyze dehydrogenation as a fundamental biochemical reaction, followed by reoxidation of reduced flavin. Here, we present high-resolution crystal structures showing the flavoenzyme 6-hydroxy-l-nicotine oxidase in action. This enzyme was trapped during catalytic degradation of the native substrate in a sequence of discrete reaction states corresponding to the substrate-reduced enzyme, a complex of the enzyme with the intermediate enamine product and formation of the final aminoketone product. The inactive d-stereoisomer binds in mirror symmetry with respect to the catalytic axis, revealing absolute stereospecificity of hydrogen transfer to the flavin. The structural data suggest deprotonation of the substrate when bound at the active site, an overall binary complex mechanism and oxidation by direct hydride transfer. The amine nitrogen has a critical role in the dehydrogenation step and may activate carbocation formation at the α-carbon via delocalization from the lone pair to σ* C(α)-H. Enzymatically assisted hydrolysis of the intermediate product occurs at a remote (P site) cavity. Substrate entry and product exit follow different paths. Structural and kinetic data suggest that substrate can also bind to the reduced enzyme, associated with slower reoxidation as compared to the rate of reoxidation of free enzyme. The results are of general relevance for the mechanisms of flavin amine oxidases.

MeSH terms

  • Arthrobacter / enzymology*
  • Bacterial Proteins / chemistry*
  • Catalytic Domain
  • Crystallography, X-Ray
  • Kinetics
  • Monoamine Oxidase / chemistry*
  • Nicotine / chemistry*
  • Oxidation-Reduction
  • Oxidoreductases Acting on CH-NH Group Donors / chemistry*
  • Structure-Activity Relationship

Substances

  • Bacterial Proteins
  • Nicotine
  • Monoamine Oxidase
  • Oxidoreductases Acting on CH-NH Group Donors
  • 6-hydroxy-L-nicotine oxidase

Associated data

  • PDB/3NG7
  • PDB/3NGC
  • PDB/3NH3
  • PDB/3NHO
  • PDB/3NK0
  • PDB/3NK1
  • PDB/3NK2
  • PDB/3NN6