STRUCTURAL BIOINFORMATICS APPROACHES FOR DECIPHERING BIOSYNTHETIC CODE OF SECONDARY METABOLITES

Polyketides and non-ribosomal peptides constitute a major class of pharmaceutically important secondary metabolites with diverse biological functions. They are biosynthesized by polyketide synthase (PKS) and non-ribosomal peptide synthetase (NRPS) family of megasynthases. These enzymes can generate enormous diversity in the chemical structures of secondary metabolites by combinatorial use of a limited number of catalytic domains and subtle variations of amino acids in the active site pockets of these enzymatic domains. In this review, we discuss recently developed structural bioinformatics approaches which help in correlating sequence and structural features of the PKS and NRPS megasynthases to the chemical structures of their secondary metabolites biosynthetic products.