Structure and function prediction of unknown wheat protein using LOMETS and I-TASSER

Abstract

Wheat is a vital dietary cereal crop often associated with valuable health effects. A study was carried out to investigate the in-silico analysis of 2D and 3D structure prediction of protein with an unidentified structure and function in Triticum aestivum. Primary structure prediction and physicochemical characterization were performed by computing theoretical isoelectric point (pI), molecular weight, and total number of positive and negative residues, extinction coefficient, instability index, aliphatic index and grand average hydropathy (GRAVY). In the present study, a high quality 3D structure and function of wheat protein (CAA35597.1) from NCBI has been predicted for the hypothetical amino acid sequence. For the prediction of secondary and tertiary structure of protein, LOMETS (LOcal MEta-Threading-Server) and I-TASSER (Iterative Threading Assembly Refinement) servers were used respectively. The models were validated using protein structure checking tool PROCHECK. These structures also provide a good foundation for functional analysis. Analysis show that the unknown query protein (CAA35597.1) is similar structurally and functionally to 1tmq_B and 1blu_A of Tenebrio molitor (Yellow mealworm) and Allochromatium vinosum respectively showing catalytic, binding and inhibitor activity (Molecular) with metabolic and cellular metabolic Activity (Biological).