The Catalytic Mechanism of a Natural Diels-Alderase Revealed in Molecular Detail

J Am Chem Soc. 2016 May 18;138(19):6095-8. doi: 10.1021/jacs.6b00232. Epub 2016 May 6.

Abstract

The Diels-Alder reaction, a [4 + 2] cycloaddition of a conjugated diene to a dienophile, is one of the most powerful reactions in synthetic chemistry. Biocatalysts capable of unlocking new and efficient Diels-Alder reactions would have major impact. Here we present a molecular-level description of the reaction mechanism of the spirotetronate cyclase AbyU, an enzyme shown here to be a bona fide natural Diels-Alderase. Using enzyme assays, X-ray crystal structures, and simulations of the reaction in the enzyme, we reveal how linear substrate chains are contorted within the AbyU active site to facilitate a transannular pericyclic reaction. This study provides compelling evidence for the existence of a natural enzyme evolved to catalyze a Diels-Alder reaction and shows how catalysis is achieved.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Bridged Bicyclo Compounds, Heterocyclic / chemistry
  • Bridged Bicyclo Compounds, Heterocyclic / metabolism
  • Catalysis*
  • Catalytic Domain
  • Crystallography, X-Ray
  • Cycloaddition Reaction*
  • Cyclohexenes / chemistry
  • Enzymes / chemistry
  • Models, Molecular
  • Quantum Theory
  • X-Ray Diffraction

Substances

  • Bridged Bicyclo Compounds, Heterocyclic
  • Cyclohexenes
  • Enzymes
  • abyssomicin C