A REINVESTIGATION TOWARDS THE CONFORMATION OF METHYL ALPHA-D-MANNOPYRANOSYL-(1-]6)-ALPHA-D-MANNOPYRANOSIDE BY A COMBINED ROE AND MOLECULAR-DYNAMICS ANALYSIS

被引：18

作者：

SPRONK, BA ^{[1
]}

RIVERASAGREDO, A ^{[1
]}

KAMERLING, JP ^{[1
]}

VLIEGENTHART, JFG ^{[1
]}

机构：

[1] UNIV UTRECHT,DEPT BIOORGAN CHEM,BIJVOET CTR,3508 TB UTRECHT,NETHERLANDS

来源：

CARBOHYDRATE RESEARCH | 1995年 / 273卷 / 01期

关键词：

CONFORMATION; MOLECULAR DYNAMICS; NMR SPECTROSCOPY; MANNOSE; ALPHA-(1-]6) GLYCOSIDIC LINKAGE;

D O I：

10.1016/0008-6215(95)00061-W

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：

Conformational analysis of alpha-D-Man-p-(1 --> 6)-alpha-D-Man p1-OMe, by a combination of extensive molecular dynamics calculations in water and ROE buildup series, afforded two main minima, namely, phi/psi = 95/ - 178 and phi/psi = 140/ - 185. Transitions between these minima are observed, which have not previously been demonstrated using other approaches. In contrast to literature data for the glycosidic linkage, describing equal populations of both the gg and the gt rotamers, it was found that the gg conformer is present to ca. 96%. The non-reducing mannosyl unit showed approximately a 1:1 ratio for the gg:gt equilibrium, in accordance with earlier reports.

引用

页码：11 / 26

页数：16

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