scholarly journals atomium—a Python structure parser

2020 ◽  
Vol 36 (9) ◽  
pp. 2750-2754 ◽  
Author(s):  
Sam M Ireland ◽  
Andrew C R Martin
Keyword(s):  
Web Service ◽  
Protein Data Bank ◽  
Structural Biology ◽  
Data Bank ◽  
Supplementary Information ◽  
Supplementary Data ◽  
File Formats

Abstract Summary Structural biology relies on specific file formats to convey information about macromolecular structures. Traditionally this has been the PDB format, but increasingly newer formats, such as PDBML, mmCIF and MMTF are being used. Here we present atomium, a modern, lightweight, Python library for parsing, manipulating and saving PDB, mmCIF and MMTF file formats. In addition, we provide a web service, pdb2json, which uses atomium to give a consistent JSON representation to the entire Protein Data Bank. Availability and implementation atomium is implemented in Python and its performance is equivalent to the existing library BioPython. However, it has significant advantages in features and API design. atomium is available from atomium.bioinf.org.uk and pdb2json can be accessed at pdb2json.bioinf.org.uk Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals Finding enzyme cofactors in Protein Data Bank

2019 ◽  
Vol 35 (18) ◽  
pp. 3510-3511 ◽  
Author(s):  
Abhik Mukhopadhyay ◽  
Neera Borkakoti ◽  
Lukáš Pravda ◽  
Jonathan D Tyzack ◽  
Janet M Thornton ◽  
...  
Keyword(s):  
Small Molecules ◽  
Protein Data Bank ◽  
Data Bank ◽  
Supplementary Information ◽  
Supplementary Data ◽  
Release Process ◽  
Enzyme Reactions ◽  
Enzyme Cofactors ◽  
Rest Api ◽  
The Individual

Abstract Motivation Cofactors are essential for many enzyme reactions. The Protein Data Bank (PDB) contains >67 000 entries containing enzyme structures, many with bound cofactor or cofactor-like molecules. This work aims to identify and categorize these small molecules in the PDB and make it easier to find them. Results The Protein Data Bank in Europe (PDBe; pdbe.org) has implemented a pipeline to identify enzyme cofactor and cofactor-like molecules, which are now part of the PDBe weekly release process. Availability and implementation Information is made available on the individual PDBe entry pages at pdbe.org and programmatically through the PDBe REST API (pdbe.org/api). Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals RCSB Protein Data Bank 1D tools and services

2020 ◽  
Author(s):  
Joan Segura ◽  
Yana Rose ◽  
John Westbrook ◽  
Stephen K Burley ◽  
Jose M Duarte
Keyword(s):  
Protein Data Bank ◽  
Structural Data ◽  
Data Bank ◽  
Complete Picture ◽  
Supplementary Information ◽  
Supplementary Data ◽  
Interactive Tool ◽  
The Web

Abstract Motivation Interoperability between polymer sequences and structural data is essential for providing a complete picture of protein and gene features and helping to understand biomolecular function. Results Herein, we present two resources designed to improve interoperability between the RCSB Protein Data Bank, the NCBI and the UniProtKB data resources and visualize integrated data therefrom. The underlying tools provide a flexible means of mapping between the different coordinate spaces and an interactive tool allows convenient visualization of the 1-dimensional data over the web. Availabilityand implementation https://1d-coordinates.rcsb.org and https://rcsb.github.io/rcsb-saguaro. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals The data universe of structural biology

IUCrJ ◽  
2020 ◽  
Vol 7 (4) ◽  
pp. 630-638 ◽  
Author(s):  
Helen M. Berman ◽  
Brinda Vallat ◽  
Catherine L. Lawson
Keyword(s):  
Protein Data Bank ◽  
Structural Biology ◽  
Data Bank ◽  
Small Data ◽  
Complex Structures ◽  
Data Resource ◽  
History Of

The Protein Data Bank (PDB) has grown from a small data resource for crystallographers to a worldwide resource serving structural biology. The history of the growth of the PDB and the role that the community has played in developing standards and policies are described. This article also illustrates how other biophysics communities are collaborating with the worldwide PDB to create a network of interoperating data resources. This network will expand the capabilities of structural biology and enable the determination and archiving of increasingly complex structures.

scholarly journals INDRA-IPM: interactive pathway modeling using natural language with automated assembly

2019 ◽  
Vol 35 (21) ◽  
pp. 4501-4503 ◽  
Author(s):  
Petar V Todorov ◽  
Benjamin M Gyori ◽  
John A Bachman ◽  
Peter K Sorger
Keyword(s):  
Natural Language Processing ◽  
Natural Language ◽  
Web Service ◽  
Language Processing ◽  
Source Code ◽  
Supplementary Information ◽  
Expression Data ◽  
Supplementary Data ◽  
Automated Assembly ◽  
Web Based

Abstract Summary INDRA-IPM (Interactive Pathway Map) is a web-based pathway map modeling tool that combines natural language processing with automated model assembly and visualization. INDRA-IPM contextualizes models with expression data and exports them to standard formats. Availability and implementation INDRA-IPM is available at: http://pathwaymap.indra.bio. Source code is available at http://github.com/sorgerlab/indra_pathway_map. The underlying web service API is available at http://api.indra.bio:8000. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals GladiaTOX: GLobal Assessment of Dose-IndicAtor in TOXicology

2019 ◽  
Vol 35 (20) ◽  
pp. 4190-4192 ◽  
Author(s):  
Vincenzo Belcastro ◽  
Stephane Cano ◽  
Diego Marescotti ◽  
Stefano Acali ◽  
Carine Poussin ◽  
...  
Keyword(s):  
Quality Control ◽  
Data Processing ◽  
Web Service ◽  
Biomedical Research ◽  
Global Assessment ◽  
R Package ◽  
Supplementary Information ◽  
High Content Screening ◽  
Supplementary Data ◽  
Severity Scores

Abstract Summary GladiaTOX R package is an open-source, flexible solution to high-content screening data processing and reporting in biomedical research. GladiaTOX takes advantage of the ‘tcpl’ core functionalities and provides a number of extensions: it provides a web-service solution to fetch raw data; it computes severity scores and exports ToxPi formatted files; furthermore it contains a suite of functionalities to generate PDF reports for quality control and data processing. Availability and implementation GladiaTOX R package (bioconductor). Also available via: git clone https://github.com/philipmorrisintl/GladiaTOX.git. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals Detection oftrans–cisflips and peptide-plane flips in protein structures

2015 ◽  
Vol 71 (8) ◽  
pp. 1604-1614 ◽  
Author(s):  
Wouter G. Touw ◽  
Robbie P. Joosten ◽  
Gert Vriend
Keyword(s):  
Structure Function ◽  
Web Service ◽  
Protein Data Bank ◽  
Protein Structures ◽  
Data Bank ◽  
Peptide Bond ◽  
Peptide Bonds ◽  
Unknown Peptide ◽  
Peptide Plane ◽  
Service Interface

A coordinate-based method is presented to detect peptide bonds that need correction either by a peptide-plane flip or by atrans–cisinversion of the peptide bond. When applied to the whole Protein Data Bank, the method predicts 4617trans–cisflips and many thousands of hitherto unknown peptide-plane flips. A few examples are highlighted for which a correction of the peptide-plane geometry leads to a correction of the understanding of the structure–function relation. All data, including 1088 manually validated cases, are freely available and the method is available from a web server, a web-service interface and throughWHAT_CHECK.

scholarly journals Crystallographic raw data, education and refereeing

2016 ◽  
Vol 62 (3) ◽  
pp. 257-261
Author(s):  
John R. Helliwell
Keyword(s):  
Experimental Data ◽  
Protein Data Bank ◽  
Structural Biology ◽  
Diffraction Data ◽  
Review Process ◽  
Data Bank ◽  
The Impact ◽  
And Training ◽  
Scientific Achievements ◽  
Future Plans

This article provides an overview of the preservation of raw diffraction data, then addresses the impact on future plans in the education and training of our community with respect to raw diffraction data and its potential reuse, and, thirdly presents the issue of referee access to the underpinning diffraction data and coordinates, as well as the Protein Data Bank Validation Report, in the review process of structural biology articles submitted for publication. Overall I pay tribute to the scientific achievements of Alex Wlodawer, who is also an ardent advocate of the importance of experimental data

scholarly journals Educational Resources for Structural Biology at the RCSB Protein Data Bank

2006 ◽  
Vol 20 (4) ◽  
Author(s):  
Shuchismita Dutta ◽  
Jeff Milton ◽  
Christine Zardecki ◽  
Helen M Berman
Keyword(s):  
Protein Data Bank ◽  
Structural Biology ◽  
Data Bank ◽  
Educational Resources

MLDB: macromolecule ligand database

2009 ◽  
Vol 43 (1) ◽  
pp. 200-202 ◽  
Author(s):  
S. E. Saravanan ◽  
R. Karthi ◽  
K. Sathish ◽  
K. Kokila ◽  
R. Sabarinathan ◽  
...  
Keyword(s):  
Protein Data Bank ◽  
Structural Biology ◽  
Scientific Community ◽  
Three Dimensional ◽  
Data Bank

MLDB (macromolecule ligand database) is a knowledgebase containing ligands co-crystallized with the three-dimensional structures available in the Protein Data Bank. The proposed knowledgebase serves as an open resource for the analysis and visualization of all ligands and their interactions with macromolecular structures. MLDB can be used to search ligands, and their interactions can be visualized both in text and graphical formats. MLDB will be updated at regular intervals (weekly) with automated Perl scripts. The knowledgebase is intended to serve the scientific community working in the areas of molecular and structural biology. It is available free to users around the clock and can be accessed at http://dicsoft2.physics.iisc.ernet.in/mldb/.

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