Comparative modeling of CDP-diacylglycerol-serine O-phosphatidyl-transferase in Clostridium botulinum: A potent target of Botulism

The bacteria Clostridium botulinum causing botulism. Botulism also known as botulinus intoxication is a rare but serious paralytic illness caused by botulinum toxin, which is produced by the bacterium Clostridium botulinum.CDP-diacylglycerol-serine O-phosphatidyltransferase is an enzyme that catalyzes the CDP-diacylglycerol, L-serine and produce Cytidine monophosphate (CMP), (3-snphosphatidyl)- L-serine in Clostridium botulinum. CMP is a nucleotide that is helpful in RNA synthesis in Clostridium botulinum.The objective of enzyme inhibition needs structural characterization from its 3-D structure in rational structure based drug design. Homology modeling can produce high-quality structural models when the target and templates are closely related. MODELLER is the program used for homology modeling which provides accurate and efficient models to build loops and side chains found non-identical in sequence. It implements comparative protein structure modeling by satisfaction of spatial restraints. The stereo chemical quality of a best model is validated by PROCHECK server with 86.2% residues under favored region from Ramachandran plot. The CASTp is used for locating, delineating and measuring concave surface regions on three-dimensional structures of proteins. The residues are identified in burial cavity of the best model as Leu (131,141,156), Ala (132), Ile (138,142), Asn (145), Thr (149,153), and Gly (151) with hydrophobic nature. These include pocket located on protein surfaces and voids buried in the interior of proteins that are frequently associated with binding events. Thus present studies of modeling of CDP-diacylglycerol-serine O-phosphatidyltransferas enzyme has brought future prospective to fight against botulism disease and provide better health standaaards for community.