Počet záznamů: 1
Correlating the P-31 NMR Chemical Shielding Tensor and the (2)J(P,C) Spin-Spin Coupling Constants with Torsion Angles zeta and alpha in the Backbone of Nucleic Acids
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SYSNO ASEP 0379080 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Correlating the P-31 NMR Chemical Shielding Tensor and the (2)J(P,C) Spin-Spin Coupling Constants with Torsion Angles zeta and alpha in the Backbone of Nucleic Acids Tvůrce(i) Benda, Ladislav (UOCHB-X) RID
Sochorová Vokáčová, Zuzana (UOCHB-X)
Straka, Michal (UOCHB-X) RID, ORCID
Sychrovský, Vladimír (UOCHB-X) RID, ORCIDCelkový počet autorů 4 Zdroj.dok. Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 116, č. 12 (2012), s. 3823-3833Poč.str. 10 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova nucleic acids ; phosphorus NMR ; NMR calculations ; cross-correlated relaxation ; spin–spin coupling constants Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GAP205/10/0228 GA ČR - Grantová agentura ČR GPP208/10/P398 GA ČR - Grantová agentura ČR GA203/09/2037 GA ČR - Grantová agentura ČR CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000302051200018 DOI https://doi.org/10.1021/jp2099043 Anotace Determination of nucleic acid (NA) structure with NMR spectroscopy is limited by the lack of restraints on conformation of NA phosphate. In this work, the P-31 chemical shielding tensor, the Gamma(P,C5'H5'1) and Gamma(P,C5'H5'2) cross-correlated relaxation rates, and the (2)J(P,C3'), (2)J(P,C5'), and (3)J(P,C4') coupling constants were calculated in dependence on NA backbone torsion angles zeta and alpha. While the orientation of the P-31 chemical shielding tensor was almost independent of the NA phosphate conformation, the principal tensor components varied by up to similar to 40 ppm. This variation and the dependence of the phosphate geometry on torsion angles zeta and alpha had only a minor influence on the calculated Gamma(P,C5'H5'1) and Gamma(P,C5'H5'2) cross-correlated relaxation rates, and therefore, the so-called rigid tensor approximation was here validated. For the first time, the (2)J(P,C) spin-spin coupling constants were correlated with the conformation of NA phosphate. Although each of the two J-couplings was significantly modulated by both torsions zeta and alpha, the (2)J(P,C3'), coupling could be structurally assigned to torsion zeta and the (2)J(P,C5') coupling to torsion alpha. We propose qualitative rules for their structural interpretation as loose reStraints on torsion angles zeta and alpha. The (3)J(P,C4') coupling assigned to torsion angle beta was found dependent also on torsions zeta and alpha, implying that the uncertainty in determination of beta with standard Karplus curves could be as large as similar to 25 degrees. The calculations provided a unified picture of NMR parameters applicable for the determination of NA phosphate conformation. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2013
Počet záznamů: 1