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Electron redistribution on binding of a substrate to an enzyme: Folate and dihydrofolate reductase

✍ Scribed by Jürgen Bajorath; David H. Kitson; George Fitzgerald; Jan Andzelm; Joseph Kraut; Dr. Arnold T. Hagler

Book ID: 105358554
Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 893 KB
Volume: 9
Category: Article
ISSN: 0887-3585
DOI: 10.1002/prot.340090307

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✦ Synopsis

Abstract

The migration of electron density of a substrate (folate) on binding to an enzyme (dihydrofolate reductase) is studied by a quantum‐mechanical method originally developed in solid state physics. A significant polarization of the substrate is induced by the enzyme, toward the transition state of the enzymatic reaction, at the same time giving rise to “electronic strain energy” in the substrate and enhanced protein–ligand interactions. The spatial arrangement of protein charges that induces the polarization is identified and found to be structurally conserved for bacterial and vertebrate dihydrofolate reductases.

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