Engineering Neuroglobin for Synthesis of Chiral Organoborons via Carbene B-H Insertion

Org Lett. 2024 Oct 18;26(41):8872-8877. doi: 10.1021/acs.orglett.4c03314. Epub 2024 Oct 10.

Abstract

Organoborons have recently received much attention, while a biocatalytic platform for the synthesis of chiral organoborons is limited only to Rma cytochrome c. In this study, we exploited the other heme protein, neuroglobin (Ngb), and engineered a quadruple mutant, A15C/H64G/V68F/F28M Ngb, by redesigning the heme active site using the structural information on A15C Ngb and molecular docking studies. The enzyme was shown to be efficient in catalyzing carbene transfer B-H insertion reactions between pyridine/quinoline boranes and benzyl 2-diazopropanoates and their derivatives (29 examples). The designed cavity in the heme distal site favors the binding of large volume substrates such as those containing a quinoline, naphthyl, or biphenyl group. As further determined by the X-ray crystallography of 6c, the chiral products are in the R-configuration, with up to 98:2 e.r. Furthermore, both the whole cell and cell lysate containing the enzyme are reactive toward the B-H insertion reactions. This study presents a convenient biocatalytic platform that may be generally applicable for the synthesis of functional chiral organoborons.

MeSH terms

  • Boron Compounds / chemical synthesis
  • Boron Compounds / chemistry
  • Catalytic Domain
  • Crystallography, X-Ray
  • Methane* / analogs & derivatives
  • Methane* / chemistry
  • Molecular Docking Simulation
  • Molecular Structure
  • Neuroglobin* / chemistry
  • Neuroglobin* / metabolism
  • Protein Engineering
  • Quinolines / chemical synthesis
  • Quinolines / chemistry
  • Quinolines / metabolism
  • Stereoisomerism

Substances

  • Neuroglobin
  • carbene
  • Methane
  • Boron Compounds
  • Quinolines