Co+–H interaction inspired alternate coordination geometries of biologically important cob(I)alamin : possible structural and mechanistic consequences for methyltransferases

• Main Authors: Kumar, Manoj, Hirao, Hajime, Kozlowski, Pawel M.
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Science::Chemistry::Biochemistry
• Online Access: https://hdl.handle.net/10356/105016; http://hdl.handle.net/10220/17520; http://dx.doi.org/10.1007/s00775-012-0924-x
• Institution: Nanyang Technological University

A detailed computational analysis employing density functional theory (DFT), atoms in molecules, and quantum mechanics/molecular mechanics (QM/MM) tools has been performed to investigate the primary coordination environment of cob(I)alamin (Co+Cbx), which is a ubiquitous B12 intermediate in methyltr...