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Antimicrobial Agents and Chemotherapy, March 2008, p. 1072-1079, Vol. 52, No. 3
0066-4804/08/$08.00+0     doi:10.1128/AAC.01035-07
Copyright © 2008, American Society for Microbiology. All Rights Reserved.

Conserved Water Molecules Stabilize the -Loop in Class A β-Lactamases ^,

Fabian Bös and Jürgen Pleiss^*

Institute of Technical Biochemistry, University of Stuttgart, Allmandring 31, 70569 Stuttgart, Germany

Received 7 August 2007/ Returned for modification 2 November 2007/ Accepted 2 January 2008

A set of 49 high-resolution (2.2 Å) structures of the TEM, SHV, and CTX-M class A β-lactamase families was systematically analyzed to investigate the role of conserved water molecules in the stabilization of the -loop. Overall, 13 water molecules were found to be conserved in at least 45 structures, including two water positions which were found to be conserved in all structures. Of the 13 conserved water molecules, 6 are located at the -loop, forming a dense cluster with hydrogen bonds to residues at the -loop as well as to the rest of the protein. This layer of conserved water molecules is packed between the -loop and the rest of the protein and acts as structural glue, which could reduce the flexibility of the -loop. A correlation between conserved water molecules and conserved protein residues could in general not be detected, with the exception of the conserved water molecules at the -loop. Furthermore, the evolutionary relationship between the three families, derived from the number of conserved water molecules, is similar to the relationship derived from phylogenetic analysis.

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* Corresponding author. Mailing address: Institute of Technical Biochemistry, University of Stuttgart, Allmandring 31, 70569 Stuttgart, Germany. Phone: 49 711-685-63191. Fax: 49 711-685-63196. E-mail: juergen.pleiss{at}itb.uni-stuttgart.de

Published ahead of print on 14 January 2008.

Supplemental material for this article may be found at http://aac.asm.org/.

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Antimicrobial Agents and Chemotherapy, March 2008, p. 1072-1079, Vol. 52, No. 3
0066-4804/08/$08.00+0     doi:10.1128/AAC.01035-07
Copyright © 2008, American Society for Microbiology. All Rights Reserved.