Visualising intrinsic disorder and conformational variation in protein ensembles

Author:

Heinrich Julian12345,Krone Michael123,O'Donoghue Seán I.4565,Weiskopf Daniel123

Affiliation:

1. VISUS

2. University of Stuttgart

3. Germany

4. CSIRO Computational Informatics

5. Sydney, Australia

6. Garvan Institute of Medical Research

Abstract

Intrinsically disordered regions (IDRs) in proteins are still not well understood, but are increasingly recognised as important in key biological functions, as well as in diseases. IDRs often confound experimental structure determination—however, they are present in many of the available 3D structures, where they exhibit a wide range of conformations, from ill-defined and highly flexible to well-defined upon binding to partner molecules, or upon post-translational modifications. Analysing such large conformational variations across ensembles of 3D structures can be complex and difficult; our goal in this paper is to improve this situation by augmenting traditional approaches (molecular graphics and principal components) with methods from human–computer interaction and information visualisation, especially parallel coordinates. We present a new tool integrating these approaches, and demonstrate how it can dissect ensembles to reveal functional insights into conformational variation and intrinsic disorder.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Cited by 6 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

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3. Visualization of Biomolecular Structures: State of the Art Revisited;Computer Graphics Forum;2016-11-18

4. Visual Analysis of Biomolecular Cavities: State of the Art;Computer Graphics Forum;2016-06

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