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The hydrolysis of urea and the proficiency of urease.
- Source :
-
Journal of the American Chemical Society [J Am Chem Soc] 2004 Jun 09; Vol. 126 (22), pp. 6932-44. - Publication Year :
- 2004
-
Abstract
- We present the results of a computational study of the solution phase decomposition of urea, which provides insight into probable reaction pathways for the urease-catalyzed reaction. Calculations, which were used to derive thermodynamic parameters that were further used for a kinetic analysis, have been done at the solvent-corrected MP2/6-311++G** level. Both elimination and hydrolytic pathways have been considered. Elimination is favored for the solution phase reaction, which proceeds by H-bond coordination of a water molecule to the amine nitrogen atoms. The coordination of one water molecule greatly facilitates the reaction by allowing it to proceed through a cyclic six-member transition state. Aspects of the water-urea H-bond interactions have also provided insights into critical aspects of the hydrogen bond pattern in the urease active site. On the basis of a kinetic analysis, we have estimated the proficiency of urease and have predicted that it is the most proficient enzyme identified to date.
Details
- Language :
- English
- ISSN :
- 0002-7863
- Volume :
- 126
- Issue :
- 22
- Database :
- MEDLINE
- Journal :
- Journal of the American Chemical Society
- Publication Type :
- Academic Journal
- Accession number :
- 15174863
- Full Text :
- https://doi.org/10.1021/ja049327g