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.2012 Jun 15;28(12):i97-105.
doi: 10.1093/bioinformatics/bts223.

Minimum message length inference of secondary structure from protein coordinate data

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Minimum message length inference of secondary structure from protein coordinate data

Arun S Konagurthu et al. Bioinformatics..

Abstract

Motivation: Secondary structure underpins the folding pattern and architecture of most proteins. Accurate assignment of the secondary structure elements is therefore an important problem. Although many approximate solutions of the secondary structure assignment problem exist, the statement of the problem has resisted a consistent and mathematically rigorous definition. A variety of comparative studies have highlighted major disagreements in the way the available methods define and assign secondary structure to coordinate data.

Results: We report a new method to infer secondary structure based on the Bayesian method of minimum message length inference. It treats assignments of secondary structure as hypotheses that explain the given coordinate data. The method seeks to maximize the joint probability of a hypothesis and the data. There is a natural null hypothesis and any assignment that cannot better it is unacceptable. We developed a program SST based on this approach and compared it with popular programs, such as DSSP and STRIDE among others. Our evaluation suggests that SST gives reliable assignments even on low-resolution structures.

Availability: http://www.csse.monash.edu.au/~karun/sst.

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Figures

Fig. 1.
Fig. 1.
SST assigned secondary structure to coordinates of a 1.6Å crystal structure, Ornithine decarboxylase from mouse.
Fig. 2.
Fig. 2.
Residue-level secondary structure assignment of a 1.75 Å flavodoxin structure fromClostridium beijerinckii.SST residue-level assignment and the segment boundaries are shown in addition to the assignments across multiple methods. For details of the secondary structure codes, seehttp://www.csse.monash.edu.au/karun/sst/codes.html
Fig. 3.
Fig. 3.
Automatically generated PyMol image ofSSTs secondary structural assignment on sucrose-specific porin (ScrY) fromSalmonella typhimurium (wwPDB:1A0S)
See this image and copyright information in PMC

References

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