Characterization of the Conformational Equilibrium between the Two Major Substates of RNase A Using NMR Chemical Shifts

被引：72

作者：

Camilloni, Carlo ^{[1
]}

Robustelli, Paul ^{[1
,2
]}

De Simone, Alfonso ^{[1
,3
]}

Cavalli, Andrea ^{[1
]}

Vendruscolo, Michele ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

[2] Columbia Univ, Dept Biochem & Mol Biophys, New York, NY 10032 USA

[3] Univ London Imperial Coll Sci Technol & Med, Div Mol Biosci, London SW7 2AZ, England

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2012年 / 134卷 / 09期

基金：

英国工程与自然科学研究理事会; 英国生物技术与生命科学研究理事会; 美国国家科学基金会; 英国惠康基金;

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; PROTEIN-STRUCTURE; RIBONUCLEASE-A; ENZYME DYNAMICS; STATE; MOTIONS; FLEXIBILITY; ENSEMBLES;

D O I：

10.1021/ja210951z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Following the recognition that NMR chemical shifts can be used for protein structure determination, rapid advances have recently been made in methods for extending this strategy for proteins and protein complexes of increasing size and complexity. A remaining major challenge is to develop approaches to exploit the information contained in the chemical shifts about conformational fluctuations in native states of proteins. In this work we show that it is possible to determine an ensemble of conformations representing the free energy surface of RNase A using chemical shifts as replica-averaged restraints in molecular dynamics simulations. Analysis of this surface indicates that chemical shifts can be used to characterize the conformational equilibrium between the two major substates of this protein.

引用

页码：3968 / 3971

页数：4

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