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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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Autor principal: Zhang, Chengxin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2023
Materias:
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/.
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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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