2D 31P/1H correlation spectroscopy has been used to assign individual phosphates in the self-complementary DNA fragment d(CGTACG), which is present in solution as a B-DNA type double helix. 31P chemical shift variation with temperature and with the base sequence has been studied, and evidence is given of a steric clash between purines in the minor groove, affecting the chemical shift of the innermost TpA phosphate. For this hexanucleotide there is a good correlation of 31P shifts with both the helical twist (∑1) and roll angle (∑2) Calladine-Dickerson sum functions. Different types of linear correlations, also including data from other nuclotides, have been performed. The results show that it is more appropriate to consider the change in chemical shifts as it occurs during melting rather than the actual 31P shifts. An interesting correlation was also found between 31P chemical shifts and P,H-3′ coupling constants.

Assignment of phosphate groups and determination of P,H coupling constants in the DNA fragment d(CGTACG) by31P 2D NMR experiments / E. Ragg, R. Mondelli, A. Garbesi, F.P. Colonna, C. Battistini, S. Vioglio. - In: MAGNETIC RESONANCE IN CHEMISTRY. - ISSN 0749-1581. - 27:7(1989), pp. 640-646.

Assignment of phosphate groups and determination of P,H coupling constants in the DNA fragment d(CGTACG) by31P 2D NMR experiments

E. Ragg
Primo
;
R. Mondelli;
1989

Abstract

2D 31P/1H correlation spectroscopy has been used to assign individual phosphates in the self-complementary DNA fragment d(CGTACG), which is present in solution as a B-DNA type double helix. 31P chemical shift variation with temperature and with the base sequence has been studied, and evidence is given of a steric clash between purines in the minor groove, affecting the chemical shift of the innermost TpA phosphate. For this hexanucleotide there is a good correlation of 31P shifts with both the helical twist (∑1) and roll angle (∑2) Calladine-Dickerson sum functions. Different types of linear correlations, also including data from other nuclotides, have been performed. The results show that it is more appropriate to consider the change in chemical shifts as it occurs during melting rather than the actual 31P shifts. An interesting correlation was also found between 31P chemical shifts and P,H-3′ coupling constants.
oligonucleotide; 31P NMR; heteronucler coupling constant
Settore CHIM/06 - Chimica Organica
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/177663
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