Homology modeling of phosphoryl thymidine kinase of enterohemorrhagic Escherichia coli OH: 157




Shilpa Deshpande Kaistha1, 2, * and Ranjana Sinha1




1Department of Bioinformatics, University Institute of Engineering Technology; 2Department of Microbiology, Institute of Biosciences and Biotechnology, Chhatrapati Sahuji Maharaj University, Kanpur 208024, UP, India


Email; * Corresponding Author

Article Type


Views & Challenges




received September 17, 2008; revised November 11, 2008; accepted December 01, 2008; published January 12, 2009



Enterohemorrhagic Escherichia coli (EHEC) are source of emerging infectious disease in India. Escherichia coli O157:H7 is an EHEC strain showing multiple antibiotic resistances and the cause of infantile diarrhea and hemolytic uremic syndrome worldwide. A novel strategy to counteract multiple antibiotic resistant organisms is to design drugs which specifically target metabolic pathways such as thiamine biosynthetic pathways found exclusively in prokaryotes. Homology modeling was used for model building of a terminal thiamine biosynthesis enzyme phosphoryl thymidine kinase (Thi E) using Geno3D, Swiss Model and Modeller. The best model was selected based on overall stereochemical quality. The potential ligand binding sites in the model were identified by CASTp server. The validated theoretical model of the 3D structure of the thiE protein of E. coli O157:H7 was predicted using a thiamine phosphate pyrophosphatase from Pyrococcus furiosus (PDB ID: 1X13_A) as template. The active pockets of ligand binding sites in the enzyme were identified. In this study, phosphoryl thymidine kinase (thi E), a terminal enzyme in the thiamine biosynthesis pathway in the pathogen has been modeled to be used in future as a potential drug target by the design of suitable inhibitors.



EHEC; thi E; phosphoryl thymidine kinase; homology modeling



Kaistha and Sinha, Bioinformation 3(6): 240-243 (2009)


Edited by

P. Kangueane




Biomedical Informatics




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