Co 2+/Co + redox tuning in methyltransferases induced by a conformational change at the axial ligand

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)5533-5538
Journal / PublicationInorganic Chemistry
Volume51
Issue number10
Publication statusPublished - 21 May 2012
Externally publishedYes

Abstract

Density functional theory and quantum mechanics/molecular mechanics computations predict cob(I)alamin (Co +Cbx), a universal B 12 intermediate state, to be a pentacoordinated square pyramidal complex, which is different from the most widely accepted viewpoint of its tetracoordinated square planar geometry. The square pyramidality of Co +Cbx is inspired by the fact that a Co + ion, which has a dominant d 8 electronic configuration, forms a distinctive Co + - H interaction because of the availability of appropriately oriented filled d orbitals. This uniquely H-bonded Co +Cbx may have catalytic relevance in the context of thermodynamically uphill Co 2+/Co + reduction that constitutes an essential component in a large variety of methyltransferases. © 2012 American Chemical Society.

Citation Format(s)

Co 2+/Co + redox tuning in methyltransferases induced by a conformational change at the axial ligand. / Kumar, Manoj; Kumar, Neeraj; Hirao, Hajime; Kozlowski, Pawel M.

In: Inorganic Chemistry, Vol. 51, No. 10, 21.05.2012, p. 5533-5538.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review