Nature of lectin carbohydrate interactions and how to treat them by computational chemistry tools

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Authors

MISHRA Sushil Kumar ADAM Jan KŘÍŽ Zdeněk WIMMEROVÁ Michaela KOČA Jaroslav

Year of publication 2009
Type Article in Proceedings
Conference Glycoconjugate Journal, "20th International Symposium on Glycoconjugates Glycans: From Molecules to Structures to Therapeutics, San Juan, Puerto Rico.
MU Faculty or unit

Faculty of Science

Citation
Field Physical chemistry and theoretical chemistry
Keywords lectin engineering; molecular modeling; thermodynamics
Description Recognition in biological systems is often mediated through protein/carbohydrate interactions. Proteins that bind carbohydrates are called lectins. As the number of combinations that may create the saccharide code is extremely large, lectins must be very carefully designed by Nature to read and decipher such a complicated alphabet. The key role during the process of such deciphering is played by protein/carbohydrate interaction energy. The forces that keep lectin/carbohydrate complexes together are based either on polar interactions between the polar carbohydrate groups, represented especially by oxygen atoms, and polar protein functional groups. This kind of interactions may often be mediated or enlarged by bridging water molecules, or by ions. The last option usually generates strong interactions leading to stable lectin/carbohydrate complexes.
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