Four-dimensional Structures and Molecular Designs of Glycans

The three-dimensional glycan structures dynamically fluctuate in aqueous solutions. The dynamics of these molecular struc-tures govern the interactions with sugar-recognizing molecules and are deeply involved in regulating the functions of sugar-bearing proteins. In glycotechnology and drug discovery targeting the glycan recognition systems, it is crucial to quantitatively understand the conformation of glycans bound to target molecules and the three-dimensional structural dynamics of unbound glycans. By modifying the conformational space of unbound glycans, it is possible to improve their affinity for lectins. Furthermore, the glycans constituting a glycoprotein also influence the conformational dynamics of the protein part. Therefore, in the molecular design of gly-coproteins aiming for higher functionality, it is essential to consider the existence of an intramolecular interaction network where the glycan chains and the protein are integrated. Approaches from the perspective of experimental science, computational science, and information science will become increasingly important to decipher the biological information carried by the four-dimensional struc-tures of glycans.

Automated summary

The three-dimensional structures of glycans in aqueous solutions are in constant fluctuation and play a crucial role in the interactions with sugar-recognizing molecules and the regulation of sugar-bearing protein functions. Understanding the conformational dynamics of both bound and unbound glycans is essential in glycotechnology and drug discovery targeting glycan recognition systems. Additionally, the glycans in glycoproteins also influence the conformational dynamics of the protein part, highlighting the importance of considering the intramolecular interaction network between the glycans and the protein in molecular design. Experimental, computational, and information science approaches will be increasingly important in deciphering the biological information carried by the four-dimensional structures of glycans.