Knowledge based modeling of a legume lectin and docking of the carbohydrate ligand: The Ulex europaeus lectin I and its interaction with fucose

被引:19
作者
Gohier, A
Espinosa, JF
JimenezBarbero, J
Carrupt, PA
Perez, S
Imberty, A
机构
[1] CNRS, CERMAV, F-38041 GRENOBLE 09, FRANCE
[2] CSIC, INST QUEMICA ORGAN, MADRID, SPAIN
[3] UNIV LAUSANNE, INST CHIM THERAPEUTIQUE, BEP, LAUSANNE, SWITZERLAND
关键词
molecular modeling; docking; fucose; Ulex europaeus;
D O I
10.1016/S0263-7855(97)00010-6
中图分类号
Q5 [生物化学];
学科分类号
071010 ; 081704 ;
摘要
Ulex europaeus isolectin I is specific for glucose-containing oligosaccharide such as H type 2 trisaccharide alpha-L-Fuc (1 --> 2) beta-D-Gal (1 --> 4) beta-D-GlcNAc. Several legume lectins have been crystallized and modeled, but no structural data are available concerning such fucose-binding lectin. The three-dimensional structure of Ulex europaeus isolectin I has been constructed using seven legume lectins for which high-resolution crystal structures were available. Some conserved water molecules, as well as the structural cations, were taken into account for building the model. In the predicted binding site, the most probable locations of the secondary hydroxyl groups were using the GRID method. Several possible orientations could be determined for a fucose residue. All of the four possible confirmations compatible with energy calculations display several hydrogen bonds with Asp-97 and Ser-132 and a stacking interaction with Tyr-220 and Phe-136. In two orientations, the O-3 and O-4 hydroxyl groups of fucose are the most buried ones, whereas two other, the O-2 and O-3 hydroxyl groups are at the bottom of the site. Possible docking modes are also studied by analysis of the hydrophobic and hydrophilic surfaces for both the ligand and the protein. The SCORE method allows for a quantitative evaluation of the complementarity of these surfaces, on the basis of molecular lipophilicity calculations. The predictions presented here are compared with known biochemical data. (C) 1996 by Elsevier Science Inc.
引用
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页码:322 / +
页数:1
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