RELAXED-RESIDUE CONFORMATIONAL MAPPING OF THE 3 LINKAGE BONDS OF ISOMALTOSE AND GENTIOBIOSE WITH MM3(92)

被引:61
作者
DOWD, MK [1 ]
REILLY, PJ [1 ]
FRENCH, AD [1 ]
机构
[1] USDA, SO REG RES CTR, NEW ORLEANS, LA 70179 USA
关键词
D O I
10.1002/bip.360340505
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
Isoenergy surfaces were calculated for the alpha- and beta-anomers of isomaltose and gentiobiose, based on 46,656 conformers for each disaccharide. Low-energy regions exist for each of the three staggered positions about the C-5'-C-6' bonds, and known crystal structures lie in two of these regions. As expected, the molecular partition function showed greater flexibility for these three-bond-linked disaccharides than for comparable two-bond-linked structures. A model miniature crystal of gentiobiose accounts for most of the remaining structural differences between the modeled isolated molecule and the crystal structure. Based on models of isolated molecules of isomaltose and gentiobiose, the predicted Boltzmann-weighted nmr coupling constants were satisfactory, as were predicted optical rotations for gentiobiose. (C) 1994 John Wiley and Sons, Inc.
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页码:625 / 638
页数:14
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