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Conformational studies of 5′-deoxyadenosyl-13-epicobalamin, a coenzymatically active structural analog of coenzyme B12 by Kenneth L. Brown; Shifa Cheng; Helder M. Marques is a Chemistry article available to read on EtoBox.

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5'-Deoxyadenosyl-13-epicobalamin(Ado-13-epiCbl) is a coenzymatically active structural analog of coenzyme B~2 (5'-deoxyadenosylcobalamin, AdoCbl) in which epimerization at the corrin ring C13 places the e propionamide side chain in an "upwardly" axial position. This would seem to bring the e side chain into direct steric contact with the adenosyl (Ado) moiety in its normal "'southern" conformation (with the purine above the C ring) seen in the solid state for AdoCbl. Molecular mechanics calculations show that this conformation is the global minimum for AdoCbl, but that three other conformations represent local minima, including a "western", a "northern", and an "eastern" conformation, the last of which is known to be populated at room temperature from NMR studies. A structure for Ado-13-epiCbl has been generated by molecular dynamics/simulated annealing calculations starting from the neutron diffraction coordinates for AdoCbl after epimerization at C13. Molecular mechanics calculations on the resulting structure show that a "western" conformation is the global minimum, but that three other conformations, a "northern", an "'eastern", and a "northeastern", are of relatively low energ

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Author

Kenneth L. Brown; Shifa Cheng; Helder M. Marques

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0277-5387)

Published

1998

Language

EN

Field

Chemistry (Physical Sciences)