High-spin Ni(II), a surprisingly good structural model for [NiFe] hydrogenase

J Am Chem Soc. 2002 Jan 23;124(3):394-5. doi: 10.1021/ja0171310.

Abstract

The first density functional calculations on high-spin (HS) Ni(II) models for the active site of the [NiFe] hydrogenases predict a ligand arrangement about Ni that is in better agreement with the crystal structures than previous predictions for low-spin (LS) Ni(II) models. With the crystal structures' geometry, the HS form is approximately 20 kcal/mol lower in energy than the LS one.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Binding Sites
  • Desulfovibrio / enzymology
  • Electron Spin Resonance Spectroscopy
  • Hydrogenase / chemistry*
  • Hydrogenase / metabolism
  • Models, Molecular
  • Nickel / chemistry*
  • Organometallic Compounds / chemistry
  • Protein Conformation

Substances

  • Organometallic Compounds
  • Nickel
  • nickel-iron hydrogenase
  • Hydrogenase