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BeEM: fast and faithful conversion of mmCIF format structure files to PDB format
BACKGROUND: Although mmCIF is the current official format for deposition of protein and nucleic acid structures to the protein data bank (PDB) database, the legacy PDB format is still the primary supported format for many structural bioinformatics tools. Therefore, reliable software to convert mmCIF...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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BioMed Central
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10280956/ https://www.ncbi.nlm.nih.gov/pubmed/37340457 http://dx.doi.org/10.1186/s12859-023-05388-9 |
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author | Zhang, Chengxin |
author_facet | Zhang, Chengxin |
author_sort | Zhang, Chengxin |
collection | PubMed |
description | BACKGROUND: Although mmCIF is the current official format for deposition of protein and nucleic acid structures to the protein data bank (PDB) database, the legacy PDB format is still the primary supported format for many structural bioinformatics tools. Therefore, reliable software to convert mmCIF structure files to PDB files is needed. Unfortunately, existing conversion programs fail to correctly convert many mmCIF files, especially those with many atoms and/or long chain identifies. RESULTS: This study proposed BeEM, which converts any mmCIF format structure files to PDB format. BeEM conversion faithfully retains all atomic and chain information, including chain IDs with more than 2 characters, which are not supported by any existing mmCIF to PDB converters. The conversion speed of BeEM is at least ten times faster than existing converters such as MAXIT and Phenix. Part of the reason for the speed improvement is the avoidance of conversion between numerical values and text strings. CONCLUSION: BeEM is a fast and accurate tool for mmCIF-to-PDB format conversion, which is a common procedure in structural biology. The source code is available under the BSD licence at https://github.com/kad-ecoli/BeEM/. |
format | Online Article Text |
id | pubmed-10280956 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | BioMed Central |
record_format | MEDLINE/PubMed |
spelling | pubmed-102809562023-06-21 BeEM: fast and faithful conversion of mmCIF format structure files to PDB format Zhang, Chengxin BMC Bioinformatics Software BACKGROUND: Although mmCIF is the current official format for deposition of protein and nucleic acid structures to the protein data bank (PDB) database, the legacy PDB format is still the primary supported format for many structural bioinformatics tools. Therefore, reliable software to convert mmCIF structure files to PDB files is needed. Unfortunately, existing conversion programs fail to correctly convert many mmCIF files, especially those with many atoms and/or long chain identifies. RESULTS: This study proposed BeEM, which converts any mmCIF format structure files to PDB format. BeEM conversion faithfully retains all atomic and chain information, including chain IDs with more than 2 characters, which are not supported by any existing mmCIF to PDB converters. The conversion speed of BeEM is at least ten times faster than existing converters such as MAXIT and Phenix. Part of the reason for the speed improvement is the avoidance of conversion between numerical values and text strings. CONCLUSION: BeEM is a fast and accurate tool for mmCIF-to-PDB format conversion, which is a common procedure in structural biology. The source code is available under the BSD licence at https://github.com/kad-ecoli/BeEM/. BioMed Central 2023-06-20 /pmc/articles/PMC10280956/ /pubmed/37340457 http://dx.doi.org/10.1186/s12859-023-05388-9 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/ (https://creativecommons.org/publicdomain/zero/1.0/) ) applies to the data made available in this article, unless otherwise stated in a credit line to the data. |
spellingShingle | Software Zhang, Chengxin BeEM: fast and faithful conversion of mmCIF format structure files to PDB format |
title | BeEM: fast and faithful conversion of mmCIF format structure files to PDB format |
title_full | BeEM: fast and faithful conversion of mmCIF format structure files to PDB format |
title_fullStr | BeEM: fast and faithful conversion of mmCIF format structure files to PDB format |
title_full_unstemmed | BeEM: fast and faithful conversion of mmCIF format structure files to PDB format |
title_short | BeEM: fast and faithful conversion of mmCIF format structure files to PDB format |
title_sort | beem: fast and faithful conversion of mmcif format structure files to pdb format |
topic | Software |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10280956/ https://www.ncbi.nlm.nih.gov/pubmed/37340457 http://dx.doi.org/10.1186/s12859-023-05388-9 |
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