Conformational analysis of the deoxyribofuranose ring in DNA by means of sums of proton-proton coupling constants: A graphical method

Journal Article · Sun Feb 01 00:00:00 EST 1987 · Journal of Biomolecular Structure and Dynamics; (USA)

DOI:https://doi.org/10.1080/07391102.1987.10507665· OSTI ID:6995135

Rinkel, L J; Altona, C ^[1]

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1. Gorlaeus Laboratories of the State University of Leiden (Netherland)

A graphical method is presented for the conformational analysis of the sugar ring in DNA fragments by means of proton-proton couplings. The coupling data required for this analysis consist of sums of couplings, which are referred to as sigma 1' (= J1'2' + J1'2''), sigma 2' (= J1'2' + J2'3' + J2'2''), sigma 2'' (= J1'2'' + J2''3' + J2'2'') and sigma 3' (= J2'3' + J2''3' + J3'4'). These sums of couplings correspond to the distance between the outer peaks of the H1', H2', H2'' and H3' (31P) resonances, respectively, (except for sigma 2' and sigma 2'' in the case of a small chemical shift difference between the H2' and H2'' resonances) and can often be obtained from 1H-NMR spectra via first-order measurement, obviating the necessity of a computer-assisted simulation of the fine structure of these resonances. Two different types of graphs for the interpretation of the coupling data are discussed: the first type of graph serves to probe as to whether or not the sugar ring occurs as a single conformer, and if so to analyze the coupling data in terms of the geometry of this sugar ring. In cases where the sugar ring does not occur as a single conformer, but as a blend of N- and S-type sugar puckers, the second type of graph is used to analyze the coupling data in terms of the geometry and population of the most abundant form. It is shown that the latter type of analysis can be carried out on the basis of experimental values for merely sigma 1',sigma 2' and sigma 2'', without any assumptions or restrictions concerning a relation between the geometry of the N- and S-type conformer. In addition, the question is discussed as to how insight can be gained into the conformational purity of the sugar ring from the observed fine structure of the H1' resonance.

• OSTI ID: 6995135
• Journal Information: Journal of Biomolecular Structure and Dynamics; (USA), Vol. 4:4; ISSN 0739-1102
• Country of Publication: United States
• Language: English

Related Subjects

59 BASIC BIOLOGICAL SCIENCES
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MOLECULAR STRUCTURE
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COMPUTER GRAPHICS
MOLECULAR BIOLOGY
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PHOSPHORUS 31
PROTONS
BARYONS
ELEMENTARY PARTICLES
FERMIONS
HADRONS
ISOTOPES
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NUCLEI
NUCLEIC ACIDS
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ODD-EVEN NUCLEI
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PHOSPHORUS ISOTOPES
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SPECTRA
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