Title:In silico Exploration of Interaction Profile of Fructan 6G-Fructosyltransferase
(6G-FTT) Enzyme with its Substrate 1-Kestose From
Cichorium Intybus in Order to Determine Active Site of this Conjugation
Volume: 20
Issue: 7
Author(s): Shadab Ahamad, Viabhav Kumar Upadhayay, Apoorv Tiwari and Gohar Taj*
Affiliation:
- Department of Molecular Biology & Genetic Engineering, College of Basic Science and Humanities, G.B. Pant University
of Agriculture and Technology, Pantnagar-263145, Udham Singh Nagar, Uttarakhand, India
Keywords:
6G-FFT, 1-SST, 1-Kestose, Cichorium intybus, inulin, haemorrhoids, standard precision, polysaccharides.
Abstract: Chicory, or ‘Cichorium intybus’, is an erect perennial herb that can be used to treat a
variety of diseases, including enteric sickness, diabetes, haemorrhoids, malaria, allergies, digestive
issues, and more. The enzyme, called 6G-FFT, uses 1-kestose as a substrate for the synthesis of
the more complex and branched fructans. To understand the residues involved in this conjugation
reaction between 6G-FFT and 1-kestose, molecular docking study was performed. The amino acids
ASP157, ASP33, SER32, TRP57, GLU211, ASP244, and GLU117 of the 6G-FFT protein
showed a good interaction with the ligand by SP (Standard Precision) docking studies. Results for
XP (Extra Precision) docking studies also suggest the amino acids THR153, GLU117, ASP244,
GLU211, TRP57, ASP33 and ASP157 interact with the docking score of -10.6 Kcal/mol. Among
these interacting amino acids, GLU117, ASP244, GLU211, TRP57, ASP33, and ASP157 were
found to be common in both methods. This in silico study will be beneficial for further exploring
conjugation reactions in Cichorium intybus.