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Correlation of Rate and Michaelis Constants with Atomic Charge for the Dehydrogenation of Butyryl-CoA Derivatives Using Human Glutaryl-CoA Dehydrogenase

Experimental investigations with human glutaryl-CoA dehydrogenase were recently extended to include the dehydrogenation of glutaryl-CoA and six gamma-substituted derivatives of butyryl-CoA. In this study, the AM1 semi-empirical method was used to calculate the charge on all atoms in the seven substrates. It was found that the electrostatic charge on the beta-hydrogen of the substrate correlates very well with the dehydrogenation rate constant. Also, charges on alpha and beta hydrogens support experimental results that these hydrogens leave the acyl-CoA substrates as a proton and a hydride, respectively. A semi-logarithmic correlation was found between experimental Michaelis constant and a ratio of beta-hydrogen charge to a portion of the gamma substituent charge. This correlation provides an explanation for several sets of Michaelis constants. Each set depends on the charge difference between a portion of the gamma-substituent and arginine, a residue of which lies at the base of the active site in the dehydrogenase. It was also found that overlap values of electrostatic potential surfaces correlate with experimental Michaelis constants. This result suggests that the Michaelis constant is set by electrostatic forces between the substrate and the dehydrogenase instead of substrate diffusion into or out of the dehydrogenase. The electrostatic potentials were obtained with substrates attached to a simulation of the active site in the dehydrogenase.

 

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Correlation of Rate and Michaelis Constants with Atomic Charge for the Dehydrogenation of Butyryl-CoA Derivatives Using Human Glutaryl-CoA Dehydrogenase


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