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Conformational analysis of diribosylribitol phosphate by NMR spectroscopy and molecular dynamics

✍ Scribed by M. Maestre; C. S. Pérez

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
49 KB
Volume
38
Category
Article
ISSN
0749-1581

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✦ Synopsis

The conformation of diribosylribitol phosphate was studied by means of NMR spectroscopy and molecular dynamics (MD). Starting from 3 J( 1 H, 1 H), 3 J( 31 P, 1 H) and 3 J( 31 P, 13 C) couplings, measured from 1 H NMR, 13 C NMR and COSY spectra, the conformations of the ribose residues and the phosphate linkage were determined. The measurement of nuclear Overhauser enhancements (NOE) from NOESY and NOEDIFF experiments allowed the determination of constraints around the glycosidic bonds. The results of the simulation by MD (GROMOS) in water at 300 K during 2 ns agree in general with those obtained by NMR and suggest a high degree of conformational freedom.

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