Abstract
Abstract25Mg NMR relaxation has been applied to characterize the kinetic and dynamic parameters in the complexation process of the Mg2+ ion with adenosine triphosphate. A modified linear prediction with singular value decomposition method developed earlier is used to obtain the preliminary chemical shift separation between the free 25Mg2+ ion and the 25Mg2+‐ATP complex. Then the 25Mg2+ NMR null point spectra is invoked to find the chemical shift separation and the quadrupolar coupling constant of the complex. With the knowledge of those parameters, T1 and line width data at 30.62 MHz and 18.37 MHz can be analyzed to determine the correlation times for the fluctuation of electric field gradient at 25Mg and the dissociation rate constants of the complex at the temperature range of 270–320 K. An activation energy of 8.8 kcal/mol for dissociation rate constant is obtained. It is also found that the reorientational motion of the 25Mg2+‐ATP complex is not significantly affected by the formation of ATP aggregates. A similar conclusion is further obtained by comparing the T1 data of β‐31P in ATP and Mg2+‐ATP solutions.
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