TOPOLOGICAL MIRROR IMAGES IN PROTEIN-STRUCTURE COMPUTATION - AN UNDERESTIMATED PROBLEM

被引:27
作者
PASTORE, A
ATKINSON, RA
SAUDEK, V
WILLIAMS, RJP
机构
[1] MERRELL DOW RES INST,STRASBOURG,FRANCE
[2] UNIV OXFORD,DEPT INORGAN CHEM,OXFORD OX1 3QU,ENGLAND
来源
PROTEINS-STRUCTURE FUNCTION AND GENETICS | 1991年 / 10卷 / 01期
关键词
DISTANCE GEOMETRY; DISHAN; DISGEO; PROTEIN STRUCTURE; NMR;
D O I
10.1002/prot.340100104
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
When calculating three-dimensional structures from NMR data, alternative solutions with very large RMS deviation can be obtained. Sometimes local or global inversions of the protein folding can be observed. We call these different solutions topological mirror images, as they keep the correct amino acid chirality. They are observed when the number of restraints is insufficient and represent different solutions from the same scalar information. Therefore they are common in small peptides where the NMR data are often limited and the secondary structure is not very well defined. They can also be observed in large molecules in regions of higher flexibility. In our experience the observation of topological mirror images is independent of the efficiency of sampling of the algorithm used. We present four examples of proteins with different size and folding. We also discuss ways to distinguish among the different solutions.
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页码:22 / 32
页数:11
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