Computational analysis of N-H•••π interactions and its impact on the structural stability of β-lactamases

Studies on intra-protein interactions provide valuable information on protein conformation. The aim of our study is to explore the functional importance of residues participating in N-H center dot center dot center dot pi hydrogen bonds in maintaining the conformational stability of beta-lactamases. Our results show that most of the residues participating in N-H center dot center dot center dot pi hydrogen bond formation are functionally important and play a significant role in stabilizing the structure with more than one stabilizing region. Our findings reveal the importance of N-H center dot center dot center dot pi hydrogen bonds in the stability of beta-lactamases. These findings may be helpful for medicinal and computational protein chemists working in the area of enzyme mediated antibiotic resistance. (C) 2013 Elsevier Ltd. All rights reserved.