Computational Structure Analysis and Function Prediction of an Uncharacterized Protein (I6U7D0) of Pyrococcus furiosus COM1

Pyrococcus furiosus is a hyperthermophilic Archaea. An uncharacterized protein of this Achaea, I6U7D0 (UniProt accession) containing 349 residues was selected for in silico analysis. Various bioinformatic tools were used to predict the structure and function of this protein. Sequence similarity was searched through UniProt and non-redundant database using BLASTp program of NCBI and homology was found with methyltransferases. Multiple sequence alignment was used to locate the conserved residues. The secondary and three dimensional structures were predicted. The validation of the three dimensional structure was obtained through PROCHECK, Verify3D and ERRAT program. CASTp server was used to predict the active site of the protein. Molecular docking with the ligand ACY (Acetic Acid) was performed using Molegro Virtual Docker to visualize the interactions between the ligand and amino acid residues in the protein. Finally, all the accumulated results suggested the biological function of the target protein to be a methyltransferase.