Paper Citing NAMD - Abstract
MacDonald, Corey A.; Boyd, Russell J.
Competing nitrile hydratase catalytic mechanisms: Is cysteine-sulfenic acid acting as a nucleophile?
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1070:48-54, OCT 15 2015
The full catalytic mechanism for nitrile hydratase is explored, involving cysteine-sulfenic acid acting as a nucleophile, activating a water molecule to attack nitrile substrates. The iminol intermediate undergoes tautomerization to form the amide product. The computed enthalpies are closely related to experimental values, suggesting the current mechanism with two water molecules should be further investigated. (C) 2015 Elsevier B.V. All rights reserved.
