Munte, Claudia E. and Karl, Matthias and Kauter, Waldemar and Eberlein, Lukas and Thuy-Vy Pham, and Erlach, Markus Beck and Kast, Stefan M. and Kremer, Werner and Kalbitzer, Hans Robert (2019) High pressure response of H-1 NMR chemical shifts of purine nucleotides. BIOPHYSICAL CHEMISTRY, 254: 106261. ISSN 0301-4622, 1873-4200
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The study of the pressure response by NMR spectroscopy provides information on the thermodynamics of conformational equilibria in proteins and nucleic acids. For obtaining a database for expected pressure effects on free nucleotides and nucleotides bound in macromolecular complexes, the pressure response of H-1 chemical shifts and J-coupling constants of the purine 5'-ribonucleotides AMP, ADP, ATP, GMP, GDP, and GTP were studied in the absence and presence of Mg2+-ions. Experiments are supported by quantum-chemical calculations of populations and chemical shift differences in order to corroborate structural interpretations and to estimate missing data for AMP. The preference of the ribose S puckering obtained from the analysis of the experimental J-couplings is also confirmed by the calculations. In addition, the pressure response of the non-hydrolysable GTP analogues GppNHp, GppCH(2)p, and GTP gamma S was examined within a pressure range up to 200 MPa. As observed earlier for P-31 NMR chemical shifts of these nucleotides the pressure dependence of chemical shifts is clearly non-linear in most cases. In di- and tri-phospho nucleosides, the resonances of the two protons bound to the ribose 5' carbon are non-equivalent and can be observed separately. The gg-rotamer at C4'-C5' bond is strongly preferred and the downfield shifted resonance can be assigned to the H5 '' proton in the nucleotides. In contrast, in adenosine itself the frequencies of the two resonances are interchanged.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | NUCLEAR-MAGNETIC-RESONANCE; INTEGRAL-EQUATION THEORY; NMR COUPLING-CONSTANTS; CONFORMATIONAL-ANALYSIS; PROTON NMR; SUBSTITUENT ELECTRONEGATIVITIES; STAPHYLOCOCCUS-CARNOSUS; AQUEOUS-SOLUTION; NUCLEOSIDES; RELAXATION; H-1 NMR; High pressure NMR spectroscopy; Guanine nucleotide; Adenine nucleotide; AMP |
| Subjects: | 500 Science > 570 Life sciences |
| Divisions: | Biology, Preclinical Medicine > Institut für Biophysik und physikalische Biochemie Biology, Preclinical Medicine > Institut für Biophysik und physikalische Biochemie > Prof. Dr. Dr. Hans Robert Kalbitzer |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 24 Mar 2020 13:09 |
| Last Modified: | 24 Mar 2020 13:09 |
| URI: | https://pred.uni-regensburg.de/id/eprint/25886 |
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