Identification of an antifreeze albumin protein from wheat flour and insights from molecular dynamics simulation
Yuan Yuan
Department of Food Science, the University of Tennessee
This page shows visualizations of wheat Alpha-amylase inhibitor WDAI-3 in water/ice system. These structures were created by Yuan Yuan in the Food Science department at the university of Tennessee.
Biobased antifreeze agents, particularly those derived from food sources, are increasingly sought after for their applications in food and biomedical industries. This study focuses on the extraction, purification, and identification of amylose trypsin inhibitors from wheat flour, which demonstrate significant ice crystal growth inhibition activity. Utilizing Osborne fractionation and gel filtration chromatography, proteins exhibiting high antifreeze activity were isolated. The fractions displaying the most potent antifreeze activity, specifically F1 and F2, were subsequently analyzed via LC/MS, leading to the identification of 26 proteins. From these, three proteins-WDAI-3, monomeric, and dimeric-were selected based on coverage and homology data from the UniProt database for MD simulations. Additionally, a trypsin inhibitor from soybean, which lacks IRI activity but shares similar molecular weight and biochemical properties, served as a control in the simulations. The findings reveal that the monomeric protein exhibits the highest antifreeze activity, followed by WDAI-3 with considerable IRI activity, while the dimeric protein showed no activity. These results highlight a potential correlation between the structural stability of these proteins, as indicated by RMSD measurements, and their efficacy in inhibiting ice recrystallization.1
Interactive Structures
Color Legend:
- grey = C
- blue = N
- red = O
- white = H
- yellow = S
References
1. Zhang, W., Liu, H., Fu, H., Shao, X., & Cai, W. (2022). Revealing the mechanism of irreversible binding of antifreeze glycoproteins to ice. The Journal of Physical Chemistry B, 126(50), 10637-10645. doi: 0.1021/acs.jpcb.2c06183
posted: May 2024.
updated: May 2024.