# Computer simulation of protein-carbohydrate complexes Application to concanavalin A and L-arabinose-binding protein

Rao, VSR and Reddy, BVS and Mukhopadhyay, C and Biswas, M (1990) Computer simulation of protein-carbohydrate complexes Application to concanavalin A and L-arabinose-binding protein. [Book Chapter]

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## Abstract

The CCEM (Contact Criteria and Energy Minimization) method has been developed and applied to the study of protein-carbohydrate interactions. The method uses available x-ray data on the native protein to generate realistic models of a variety of proteins with various ligands. The examples discussed in this paper are Con A and L-arabinose-binding protein (ABP). Complexes of Con A with $\alpha$-methyl-mannoside ($\alpha$MeMan) and a trimannoside,3,6-di-O-($\alpha$-D-mannopyranosyl)-D-mannoside, which is present as a structural moiety in all complex carbohydrates and glycopeptides, were generated using the 2.4 .ANG.-resoln. x-ray data of native Con A. It is suggested that the higher affinity of Con A for the trimannoside may be due to extended interactions rather than to an extended sugar binding site of Con A. The x-ray crystal structure data reported on the complex of ABP with L-arabinose were used to generate complexes of ABP with other sugars. The results are in good agreement with the exptl. data.

Item Type: Book Chapter Publisher Copyright of this article belongs to American Chemical Society. Computer simulation;protein-carbohydrate complexes; concanavalin Division of Biological Sciences > Molecular Biophysics Unit 28 Dec 2007 08 Feb 2012 07:34 http://eprints.iisc.ernet.in/id/eprint/12580