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Nonempirical conformational analysis of oubaine molecule chelate complexes with Ca2+ and possible mechanism of modulation of transductor function of Na+,K+-ATPhase

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Abstract

Complete conformational analysis of chelate complex of oubaine molecule with Ca2+ in 1:1 stoichiometry is carried out. Complete ab initio optimization of geometric parameters of all possible structures of the complexes is performed in the framework of restricted Hartree-Fock method with 6–31G* basis using GAMESS program. Influence of the complex formation on the steric structure and electronic structure of oubaine molecule is analyzed. Oubaine molecule is found capable of binding Ca2+ by two modes. Mechanism of binding of oubaine molecule with transductor site of Na+,K+-ATPhase is proposed: ligand-receptor interaction is assumed to be realized in account of formation of trial complex oubaine-Ca2+-Na+,K+-ATPhase, with main contribution to the interaction energy of ion-ion bonds formation between Ca2+ and nucleophilic functional groups in the composition of the mentioned binding site of Na+,K+-ATPhase.

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Authors and Affiliations

  1. Pavlov Institute of Physiology, Russian Academy of Sciences, nab. Makarov 6, St. Petersburg, 199034, Russia

    I. V. Rogachevskii, E. V. Lopatina, V. A. Penniyainen & B. V. Krylov

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  1. I. V. Rogachevskii
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  2. E. V. Lopatina
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  3. V. A. Penniyainen
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  4. B. V. Krylov
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Correspondence to I. V. Rogachevskii.

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Original Russian Text © I.V. Rogachevskii, E.V. Lopatina, V.A. Penniyainen, B. V. Krylov, 2008, published in Zhurnal Obshchei Khimii, 2008, vol. 78, No. 10, pp. 1673–1683.

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Rogachevskii, I.V., Lopatina, E.V., Penniyainen, V.A. et al. Nonempirical conformational analysis of oubaine molecule chelate complexes with Ca2+ and possible mechanism of modulation of transductor function of Na+,K+-ATPhase. Russ J Gen Chem 78, 1910–1919 (2008). https://doi.org/10.1134/S1070363208100150

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  • DOI: https://doi.org/10.1134/S1070363208100150

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