title: Non-canonical H-bonds in β-lactamases: importance of C-H···π interactions.
abstract: β-Lactamase production is the common mechanism of resistance of β-lactam antibiotics. Knowledge of inter-residue interactions in protein structures increases our understanding of protein structure and stability. We have systematically analysed the contribution of C-H···π interactions to the stability of β-lactamases. Most of the interactions are long range and most of the interacting residues are evolutionarily conserved. The occurrence of C-H···π interactions in active sites and metal binding sites is very low in β-lactamases. Hence, C-H···π interactions are important determinants of stability in β-lactamases and they may not play a significant role in specificity. The results from this study provide valuable insights for understanding the stability patterns of β-lactamases and their relation to various other environmental preferences.
authors.affiliation: Medical and Biological Computing Laboratory, School of Biosciences and Technology, VIT University, Vellore 632014, Tamil Nadu, India.
authors.forename: P
authors.initials: P
authors.lastname: Lavanya
authors.forename: Sudha
authors.initials: S
authors.lastname: Ramaiah
authors.forename: Anand
authors.initials: A
authors.lastname: Anbarasu
mesh_terms: D006860:Hydrogen Bonding; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics; D001618:beta-Lactamases / Q000737:chemistry* / Q000378:metabolism; D047090:beta-Lactams / Q000737:chemistry / Q000378:metabolism
chemical_list: D012997:Solvents; D047090:beta-Lactams; D001618:beta-Lactamases
references.citation: J Mol Biol. 2001 Mar 16;307(1):357-77
references.pmid: 11243825
references.citation: Curr Opin Microbiol. 2005 Oct;8(5):525-33
references.pmid: 16129657
references.citation: Antimicrob Agents Chemother. 1980 Nov;18(5):834-6
references.pmid: 6778388
references.citation: Bioinformatics. 2003 May 1;19(7):899-900
references.pmid: 12724305
references.citation: Protein Eng. 2001 Aug;14(8):543-7
references.pmid: 11579222
references.citation: Biophys Chem. 2003 Mar 25;103(3):251-8
references.pmid: 12727287
references.citation: J Mol Biol. 1995 Aug 4;251(1):9-14
references.pmid: 7643392
references.citation: Carbohydr Res. 2004 Sep 13;339(13):2275-80
references.pmid: 15337456
references.citation: Protein Pept Lett. 2002 Jun;9(3):195-209
references.pmid: 12144516
references.citation: In Silico Biol. 2008;8(3-4):261-73
references.pmid: 19032161
references.citation: BMC Bioinformatics. 2004 May 01;5:51
references.pmid: 15119964
references.citation: Bioinformatics. 2003 Jan;19(1):163-4
references.pmid: 12499312
references.citation: Clin Infect Dis. 2001 Apr 1;32(7):1085-9
references.pmid: 11264037
references.citation: Nucleic Acids Res. 2009 Jan;37(Database issue):D323-7
references.pmid: 18971256
references.citation: Prog Biophys Mol Biol. 2004 Oct;86(2):235-77
references.pmid: 15288760
references.citation: J Mol Biol. 1987 Aug 5;196(3):641-56
references.pmid: 3681970
references.citation: Nucleic Acids Res. 2005 Jul 1;33(Web Server issue):W299-302
references.pmid: 15980475
references.citation: Nucleic Acids Res. 2000 Jan 1;28(1):235-42
references.pmid: 10592235
references.citation: J Mol Biol. 2002 Feb 8;316(1):139-54
references.pmid: 11829509
references.citation: In Silico Biol. 2007;7(6):651-61
references.pmid: 18467777
references.citation: Science. 1987 May 8;236(4802):694-701
references.pmid: 3107125
references.citation: Biopolymers. 1999;51(1):9-17
references.pmid: 10380349
references.citation: Amino Acids. 2012 Oct;43(4):1535-46
references.pmid: 22302367
references.citation: Nucleic Acids Res. 2010 Jul;38(Web Server issue):W529-33
references.pmid: 20478830
references.citation: Arch Biochem Biophys. 1977 Dec;184(2):476-87
references.pmid: 596883
references.citation: Protein Eng. 1995 Feb;8(2):127-34
references.pmid: 7630882
references.citation: Bioorg Med Chem. 2000 Nov;8(11):2643-50
references.pmid: 11092549
references.citation: Protein Eng. 2002 Sep;15(9):717-20
references.pmid: 12456869
references.citation: Proteins. 2006 Oct 1;65(1):75-86
references.pmid: 16835922
references.citation: J Chem Inf Model. 2011 Oct 24;51(10):2778-86
references.pmid: 21919503
references.citation: Int J Biol Macromol. 2007 Aug 1;41(3):251-9
references.pmid: 17420044
references.citation: J Mol Model. 2008 Aug;14(8):769-75
references.pmid: 18504624