Investigation of the alpha-cyclodextrin-myo-inositol phosphate inclusion complex by NMR spectroscopy and molecular modeling

被引：12

作者：

Crouzy, S

Fauvelle, F

Debouzy, JC

Goschl, M

Chapron, Y

机构：

[1] CTR RECH SERV SANTE ARMEES,UNITE BIOPHYS,F-38702 LA TRONCHE,FRANCE

[2] CEA,DEPT BIOL MOLEC & STRUCT,F-38054 GRENOBLE,FRANCE

来源：

CARBOHYDRATE RESEARCH | 1996年 / 287卷

关键词：

cyclodextrin; myo-inositol; 2-phosphate; NMR spectroscopy; molecular dynamics; inclusion complex;

D O I：

10.1016/0008-6215(96)00058-4

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

H-1-P-31 NMR spectroscopy and molecular dynamics (MD) have been used to investigate the myo-inositol 2-phosphate (MY2P) inclusion complex in alpha-cyclodextrin (alpha-CD). From spectral analyses, it has not been possible to estimate the stoichiometric ratio of MY2P to alpha-CD, however several geometrical constraints between the two molecules have been deduced from nuclear Overhauser effects and chemical shift measurements. Based on a MD study, a model for the alpha-CD-MY2P interaction is proposed showing the possible coexistence of loose and tight inclusion of MY2P into alpha-CD. (C) 1996 Elsevier Science Ltd.

引用

页码：21 / 35

页数：15

共 29 条

[1] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].