NISCAIR Online Periodicals Repository

NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR)  >
NISCAIR PUBLICATIONS >
Research Journals >
Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.50A [2011] >
IJC-A Vol.50A(03-04) [March-April 2011] >


Title: Density functional theory investigations of the catalytic mechanism of -carbonic anhydrase
Authors: Hakkim, V
Rajapandian, V
Subramanian, V
Keywords: Bioinorganic chemistry
Theoretical chemistry
Catalysis
Reaction mechanisms
Metalloenzymes
Carbonic anhydrase
Issue Date: Mar-2011
Publisher: NISCAIR-CSIR, India
Abstract: Carbonic anhydrase (CA) is an enzyme that catalyses the reversible hydration of carbon dioxide. There are three broad classes , , and , of CA, divided into three genetically unrelated families, namely, animal, plant, and bacterial CAs, respectively. The active site of this enzyme contains a zinc atom which is necessary for catalysis. In this study, the catalytic mechanism of -CA has been investigated using its active site model employing DFT based Becke‚Äôs three parameter exchange and B3LYP method. It is evident from the results that the activation barrier for the nucleophilic attack is negligible, which is similar to that of -CA. Furthermore, results show that Asp162-Arg164 dyad and Glu151 residues play a decisive role in the catalysis. Primarily, the catalytic dyad orients the hydroxyl group appropriately to enable nucleophilic attack and stabilizes the negative charge on the bicarbonate.
Page(s): 503-510
CC License:  CC Attribution-Noncommercial-No Derivative Works 2.5 India
ISSN: 0975-0975(Online); 0376-4710(Print)
Source:IJC-A Vol.50A(03-04) [March-April 2011]

Files in This Item:

File Description SizeFormat
IJCA 50A(03-04) 503-510.pdf466.43 kBAdobe PDFView/Open
 Current Page Visits: 975 
Recommend this item

 

National Knowledge Resources Consortium |  NISCAIR Website |  Contact us |  Feedback

Disclaimer: NISCAIR assumes no responsibility for the statements and opinions advanced by contributors. The editorial staff in its work of examining papers received for publication is helped, in an honorary capacity, by many distinguished engineers and scientists.

CC License Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India

Copyright © 2012 The Council of Scientific and Industrial Research, New Delhi. All rights reserved.

Powered by DSpace Copyright © 2002-2007 MIT and Hewlett-Packard | Compliant to OAI-PMH V 2.0

Home Page Total Visits: 607021 since 06-Feb-2009  Last updated on 31-Oct-2014Webmaster: nopr@niscair.res.in