title: Thermostable chitinase II from Thermomyces lanuginosus SSBP: Cloning, structure prediction and molecular dynamics simulations.
abstract: Thermomyces lanuginosus is a thermophilic fungus that produces large number of industrially-significant enzymes owing to their inherent stability at high temperatures and wide range of pH optima, including thermostable chitinases that have not been fully characterized. Here, we report cloning, characterization and structure prediction of a gene encoding thermostable chitinase II. Sequence analysis revealed that chitinase II gene encodes a 343 amino acid protein of molecular weight 36.65kDa. Our study reports that chitinase II exhibits a well-defined TIM-barrel topology with an eight-stranded α/β domain. Structural analysis and molecular docking studies suggested that Glu176 is essential for enzyme activity. Folding studies of chitinase II using molecular dynamics simulations clearly demonstrated that the stability of the protein was evenly distributed at 350K.
authors: Department of Chemistry, Durban, Steve Biko Campus, Durban University of Technology, Durban, South Africa; Department of Biotechnology and Food Technology, Steve Biko Campus, Durban University of Technology, Durban, South Africa.
authors: Faez Iqbal
authors: FI
authors: Khan
authors: Department of Biotechnology and Food Technology, Steve Biko Campus, Durban University of Technology, Durban, South Africa.
authors: Algasan
authors: A
authors: Govender
authors: Department of Biotechnology and Food Technology, Steve Biko Campus, Durban University of Technology, Durban, South Africa.
authors: Kugen
authors: K
authors: Permaul
authors: Department of Biotechnology and Food Technology, Steve Biko Campus, Durban University of Technology, Durban, South Africa.
authors: Suren
authors: S
authors: Singh
authors: Department of Chemistry, Durban, Steve Biko Campus, Durban University of Technology, Durban, South Africa. Electronic address: bisettyk@dut.ac.za.
authors: Krishna
authors: K
authors: Bisetty
mesh_terms: D000595:Amino Acid Sequence; D001203:Ascomycota / Q000201:enzymology* / Q000235:genetics*; D020134:Catalytic Domain; D002688:Chitinases / Q000737:chemistry / Q000235:genetics*; D003001:Cloning, Molecular; D030562:Databases, Protein; D006863:Hydrogen-Ion Concentration; D006868:Hydrolysis; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D017510:Protein Folding; D017433:Protein Structure, Secondary; D012441:Saccharomyces cerevisiae / Q000201:enzymology; D017422:Sequence Analysis, DNA; D017386:Sequence Homology, Amino Acid; D013696:Temperature
chemical_list: D002688:Chitinases
keywords: Chitin; MD simulations; Molecular docking; Stability; TIM-barrel