A software tool for the prediction of Xaa-Pro peptide bond conformations in proteins based on 13C chemical shift statistics

被引：298

作者：

Schubert, M

Labudde, D

Oschkinat, H

Schmieder, P

机构：

[1] Forschungsinst Mol Pharmakol, D-13125 Berlin, Germany

[2] Free Univ Berlin, D-14195 Berlin, Germany

来源：

JOURNAL OF BIOMOLECULAR NMR | 2002年 / 24卷 / 02期

关键词：

C-13 chemical shifts; cis peptide bond; peptide bond conformation; proline; protein structure;

D O I：

10.1023/A:1020997118364

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：

The chemical shift difference (delta[C-13(beta)] - delta[C-13]) is a reference-independent indicator of the Xaa-Pro peptide bond conformation. Based on a statistical analysis of the C-13 chemical shifts of 1033 prolines from 304 proteins deposited in the BioMagRes database, a software tool was created to predict the probabilities for cis or trans conformations of Xaa-Pro peptide bonds. Using this approach, the conformation at a given Xaa-Pro bond can be identified in a simple NOE-independent way immediately after obtaining its NMR resonance assignments. This will allow subsequent structure calculations to be initiated using the correct polypeptide chain conformation.

引用

页码：149 / 154

页数：6

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