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Quantumchemical Study of the Catalytic Triad in Subtilisin: the Influence of Amino Acid Substitutions on Enzymatic Activity

✍ Scribed by Anja Baeten; Dominique Maes; Paul Geerlings

Publisher: Elsevier Science
Year: 1998
Tongue: English
Weight: 333 KB
Volume: 195
Category: Article
ISSN: 0022-5193
DOI: 10.1006/jtbi.1998.0769

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✦ Synopsis

In the catalytic reaction of serine proteases the basicity of a histidine and the nucleophilicity of a serine, both residues together with an aspartate residue belonging to the catalytic triad, are of great importance. The influence of amino acid substitution on the basicity and the nucleophilicity of these important amino acids was investigated using a very simple and fast procedure. The amino acids of the triad were calculated at an ab initio level with the environmental residues represented by point charges obtained with the CHelpG population analysis. Basicity trends were found to be reflected by the charge on the basic nitrogen and the ''protonation energy'', calculated for the triad. The serine nucleophilicity was found to correlate with the charge on the hydroxyl oxygen atom and with the minimum of the Molecular Electrostatic Potential in the vicinity of this oxygen.

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