title: Communication of γ phage lysin plyG enzymes binding toward SrtA for inhibition of Bacillus anthracis: protein-protein interaction and molecular dynamics study.
abstract: Bacillus anthracis is a pathogenic, Gram-positive bacterium which chiefly affects the livestock of animals and humans through acute disease anthrax. All around the globe this bio-threat organism damages millions of lives in every year and also most of the drugs were not responding properly in inhibition against this diseased pathogen. In recent development, phage therapy is considered as alternative solution to treat this serious infectious disease. In this study, we elucidated the binding of γ phage lysin plyG enzymes toward the SrtA along with its activator peptide LPXTG. Through protein-protein docking and molecular dynamics simulation studies, we showed the distinguished structure complementarity of SrtA and plyG complex. Especially, MD simulation relates strong and stable interaction occurs between the protein complex structures. These results suggest that additional experimental studies on our approach will lead to availability of better inhibitor against the SrtA.
authors: Department of Bioinformatics, Computer Aided Drug Design and Molecular Modeling Lab, Science Block, Alagappa University , Karaikudi, Tamilnadu , India.
authors: Chandrabose
authors: C
authors: Selvaraj
authors: Ramanathan
authors: R
authors: Bharathi Priya
authors: Sanjeev Kumar
authors: SK
authors: Singh
mesh_terms: D000595:Amino Acid Sequence; D019881:Aminoacyltransferases / Q000737:chemistry / Q000378:metabolism*; D001408:Bacillus anthracis / Q000378:metabolism; D001426:Bacterial Proteins / Q000737:chemistry / Q000378:metabolism*; D001435:Bacteriophages / Q000378:metabolism; D001665:Binding Sites; D003546:Cysteine Endopeptidases / Q000737:chemistry / Q000378:metabolism*; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D009238:N-Acetylmuramoyl-L-alanine Amidase / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D054730:Protein Interaction Domains and Motifs; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D014764:Viral Proteins / Q000737:chemistry / Q000378:metabolism*
chemical_list: D001426:Bacterial Proteins; D014764:Viral Proteins; D019881:Aminoacyltransferases; C120542:sortase A; C465450:PlyG lysin, gamma phage; D003546:Cysteine Endopeptidases; D009238:N-Acetylmuramoyl-L-alanine Amidase
keywords: Bacillus; LPXTG; SrtA; molecular dynamics; phage; plyG