{"data":{"id":"10.6084/m9.figshare.c.2092814.v1","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.2092814.v1","prefix":"10.6084","suffix":"m9.figshare.c.2092814.v1","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Kumari, Indu","nameType":"Personal","givenName":"Indu","familyName":"Kumari","affiliation":[],"nameIdentifiers":[]},{"name":"Nitika Chaudhary","affiliation":[],"nameIdentifiers":[]},{"name":"Padmani Sandhu","affiliation":[],"nameIdentifiers":[]},{"name":"Ahmed, Mushtaq","nameType":"Personal","givenName":"Mushtaq","familyName":"Ahmed","affiliation":[],"nameIdentifiers":[]},{"name":"Akhter, Yusuf","nameType":"Personal","givenName":"Yusuf","familyName":"Akhter","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Structural and mechanistic analysis of engineered trichodiene synthase enzymes from \u003ci\u003eTrichoderma harzianum\u003c/i\u003e: towards higher catalytic activities empowering sustainable agriculture"}],"publisher":"Figshare","container":{},"publicationYear":2015,"subjects":[{"subject":"Biophysics"},{"subject":"Biochemistry"},{"subject":"Genetics"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Biological sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Molecular Biology"},{"subject":"Biotechnology"},{"subject":"Evolutionary Biology"},{"subject":"Ecology"},{"subject":"Science Policy"},{"subject":"Immunology"},{"subject":"FOS: Clinical medicine","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Clinical medicine","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"69999 Biological Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"80699 Information Systems not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Computer and information sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Computer and information sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Plant Biology"},{"subject":"Computational Biology"}],"contributors":[],"dates":[{"date":"2015-12-05","dateType":"Created"},{"date":"2016-04-29","dateType":"Updated"},{"date":"2015","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"CC-BY","rightsUri":"http://creativecommons.org/licenses/by/3.0/us"}],"descriptions":[{"description":"\u003ci\u003eTrichoderma\u003c/i\u003e spp\u003ci\u003e.\u003c/i\u003e are well-known bioagents for the plant growth promotion and pathogen suppression. The beneficial activities of the fungus \u003ci\u003eTrichoderma\u003c/i\u003e spp\u003ci\u003e.\u003c/i\u003e are attributed to their ability to produce and secrete certain secondary metabolites such as trichodermin that belongs to trichothecene family of molecules. The initial steps of trichodermin biosynthetic pathway in \u003ci\u003eTrichoderma\u003c/i\u003e are similar to the trichothecenes from \u003ci\u003eFusarium sporotrichioides\u003c/i\u003e. Trichodiene synthase (TS) encoded by \u003ci\u003etri5\u003c/i\u003e gene in \u003ci\u003eTrichoderma\u003c/i\u003e catalyses the conversion of farnesyl pyrophosphate to trichodiene as reported earlier. In this study, we have carried out a comprehensive comparative sequence and structural analysis of the TS, which revealed the conserved residues involved in catalytic activity of the protein. \u003ci\u003eIn silico\u003c/i\u003e, modelled tertiary structure of TS protein showed stable structural behaviour during simulations. Two single-substitution mutants, i.e. D109E, D248Y and one double-substitution mutant (D109E and D248Y) of TS with potentially higher activities are screened out. The mutant proteins showed more stability than the wild type, an increased number of electrostatic interactions and better binding energies with the ligand, which further elucidates the amino acid residues involved in the reaction mechanism. These results will lead to devise strategies for higher TS activity to ultimately enhance the trichodermin production by \u003ci\u003eTrichoderma\u003c/i\u003e spp. for its better exploitation in the sustainable agricultural practices.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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