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DOI: 10.1039/A604844G (Paper) Reference Section for: J. Chem. Soc., Faraday Trans., 1997, 93, 99-103

Theoretical estimation of the dielectric properties of an enzyme active site

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Yongho Kim, Hong Doo Kim and Youngsik Lee

Abstract

A theoretical investigation of the solvatochromism of 4-carbamidopyridinium cyclopentadienylide (CPCP) has been carried out to understand the environmental effect of the enzyme active site. The λmax values for CPCP in various solvents and in the binding pocket of horse liver alcohol dehydrogenase (LADH) have been calculated using the INDO/S method. Since the shape of CPCP is not spherical, the cavity radius was considered as an adjustable parameter that controls the strength of the reaction field in the INDO/S calculation. To investigate the medium effect of the enzyme binding pocket correctly, the specific interaction, such as a ligation of Zn2+, should be considered in the calculation of the λmax values. By comparing the experimental λmax value for CPCP in LADH with the calculated values for the Zn2+–(SH)2–Im–CPCP complex, we have found that the medium effect of the LADH binding pocket is similar to that of organic solvents such as octan-1-ol(ε=10.3) and CH2Cl2(ε=8.9).

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