Reads a protein structure (PDB, mmCIF), locates beta turns and assigns their types using our 2018 library with 18 beta turn types. Also includes our 2018 beta turn library for use in third-party software.
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BetaTurnLib18
DSSP
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Licenses
PDBIO_ver_1_72
Sample_Input
Sample_Output
.gitignore
4qlp.cif
4qlp.pdb
BetaTurnTool18.py2
BetaTurnTool18.tgz
HOW_TO_USE
LICENSE
README.md
_config.yml

README.md

BetaTurnTool18 and BetaTurnLib18

Short description

The software tool, BetaTurn18 reads a protein structure in mmCIF or PDB format, locates beta turns and assigns their types using our 2018 library, BetaTurnLib18 with 18 beta-turn types. BetaTurnLib18 includes conformational centroids and medoids of 18 beta-turn types. It is provided in 3 formats: a plain-text tab-delimited file, PDF and XLSX spreadsheet.

Both the beta-turn tool and library can be downloaded for further use in third-party tools and software. The tool and library are free, open-source, redistributable and modifiable under BSD 3-Clause License. We adopted the software for 3 operating systems: Unix, Mac and Windows. It automatically downloads required Python tools. The only requirement is to have python2 installed.

Usage and instructions

Plese refer to HOW_TO_USE and http://dunbrack.fccc.edu/betaturn/ (more content is to come)

Download

The software is available here on github and as well as on http://dunbrack.fccc.edu/betaturn/. You can study individual files or can download the whole tool and library as a single archive (.tgz).

Publication preprint

Shapovalov MV, Vucetic S, Dunbrack RL Jr (2018) A New Clustering and Nomenclature for Beta Turns Derived from High-Resolution Protein Structuresi. bioRxiv. https://doi.org/10.1101/390211 In Review: PLOS Computational Biology.