The mechanism of nitrogenase. Computed details of the site and geometry of binding of alkyne and alkene substrates and intermediates

Journal of the American Chemical Society
Ian G Dance

Abstract

The chemical mechanism by which the enzyme nitrogenase effects the remarkable reduction of N(2) to NH(3) under ambient conditions continues to be enigmatic, because no intermediate has been observed directly. Recent experimental investigation of the enzymatic consequences of the valine --> alanine modification of residue alpha-70 of the component MoFe protein on the reduction of alkynes, together with EPR and ENDOR spectroscopic characterization of a trappable intermediate in the reduction of propargyl alcohol or propargyl amine (HCC[triple bond]C-CH(2)OH/NH(2)), has localized the site of binding and reduction of these substrates on the FeMo-cofactor and led to proposed eta(2)-Fe coordination geometry. Here these experimental data are modeled using density functional calculations of the allyl alcohol/amine intermediates and the propargyl alcohol/amine reactants coordinated to the FeMo-cofactor, together with force-field calculations of the interactions of these models with the surrounding MoFe protein. The results support and elaborate the earlier proposals, with the most probable binding site and geometry being eta(2)-coordination at Fe6 of the FeMo-cofactor (crystal structure in the Protein Database), in a position that is in...Continue Reading

References

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Citations

May 11, 2010·Physical Chemistry Chemical Physics : PCCP·Atsushi ItadaniYasushige Kuroda
Apr 14, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Ian Dance
Mar 3, 2006·Current Opinion in Chemical Biology·John W Peters, Robert K Szilagyi
Aug 19, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Ian Dance
Jan 12, 2011·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jacopo SgrignaniAlessandra Magistrato
Dec 6, 2019·Chembiochem : a European Journal of Chemical Biology·Ian Dance
Oct 17, 2013·Chemical Communications : Chem Comm·Ian Dance
Mar 8, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Ian Dance
Jun 1, 2005·Biochemistry·Brett M BarneyLance C Seefeldt
Mar 16, 2005·Accounts of Chemical Research·Patricia C Dos SantosDennis R Dean
Feb 7, 2008·The Journal of Physical Chemistry. a·Lourdes GraciaJuan Andrés
Jan 12, 2011·Journal of the American Chemical Society·Yanhui ChenJingping Qu
Jul 6, 2007·Journal of Inorganic Biochemistry·Patricia C Dos SantosDennis R Dean
Aug 17, 2021·Organometallics·Madeleine A EhweinerNadia C Mösch-Zanetti
Jun 21, 2005·Inorganic Chemistry·Johannes Kästner, Peter E Blöchl
Aug 4, 2005·Journal of the American Chemical Society·Ian Dance
Dec 21, 2007·Journal of the American Chemical Society·Nicholas S LeesBrian M Hoffman
Apr 28, 2005·Journal of the American Chemical Society·Robert Y IgarashiBrian M Hoffman

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