Showing posts with label protein structure. Show all posts
Showing posts with label protein structure. Show all posts

Tuesday, March 25, 2014

BioJava 3.0.8 released

 BioJava 3.0.8 was released on March 25th 2014 and is available from
BioJava maven repository at http://www.biojava.org/download/maven/

This release would not have been possible without contributions from
13 developers, thanks to all for their support!

BioJava 3.0.8 includes a lot of new features as well as numerous bug fixes and improvements.

New Features:
  •  new Genbank writer
  •  new parser for Karyotype file from UCSC
  •  new parser for Gene locations from UCSC 
  •  new parser for Gene names file from genenames.org
  •  new module for Cox regression code for survival analysis
  •  new calculation of accessible surface area (ASA)
  •  new module for parsing .OBO files (ontologies)
  •  improved representation of SCOP and Berkeley-SCOP classifications
 
For a detailed comparison see here:

For the next release we are planning some refactoring and removal of code that has been deprecated for a long time. As such the next release will be named 3.1.0.

About BioJava:

BioJava is a mature open-source project that provides a framework for
processing of biological data. BioJava contains powerful analysis and
statistical routines, tools for parsing common file formats, and
packages for manipulating sequences and 3D structures. It enables
rapid bioinformatics application development in the Java programming
language.

Happy BioJava-ing,

Andreas

Wednesday, September 4, 2013

RCSB PDB September 2013 release

This week we released the latest RCSB PDB web site update
 The main new features are:

- New tools to search for drugs and drug targets
- Improved interface for 3D visualisation using Jmol/JSmol
- An update to the representation of protein symmetry and stoichiometry.
- Improvements when performing sequence searches.

Jesse redesigned our what's new page and made it look really nice, take a look to see all the details!




Tuesday, March 19, 2013

Trendspotting in the Protein Data Bank

Our most recent article has become publicly available. It describes some of the trends that we can observe in the Protein Data Bank:


Trendspotting in the Protein Data Bank. FEBS Letters, (0). Berman, H. M., Coimbatore Narayanan, B., Costanzo, L. D., Dutta, S., Ghosh, S., Hudson, B. P., Lawson, C. L., et al. (n.d.). doi:http://dx.doi.org/10.1016/j.febslet.2012.12.029


http://www.sciencedirect.com/science/article/pii/S0014579313000240

Friday, March 8, 2013

Spring 2013 release of RCSB PDB

This week we released the spring 2013 release of the RCSB PDB's website. This release was a lot of work and we added a ton of new features and improvements. Here my wrap-up of some of our highlights. For a full listing see the What's New page for more features and examples.

Protein Symmetry and Stoichiometry

The calculation of protein symmetry and stoichiometry is one of the major features of this release. The goal is to better describe biological assemblies of proteins according to some of their characteristics.

Symmetry refers to the point group symmetry of a protein complex. Protein complexes with quaternary structure can have rotational symmetry belonging to the point groups: cyclic (Cn), dihedral (Dn), tetrahedral (T), octahedral (O), or icosahedral (I). 


The stoichiometry of a protein complex represents the composition of its subunits. For example, the biological assembly of hemoglobin has two alpha and two beta subunits, represented by the formula A2B2.

Here a few examples:



The Crystal structure of the Clostridium perfringens NetB toxin in the membrane inserted form
has a cyclic symmetry of C7 and is formed by a homo-7-mer (A7)



The Crystal structure of phosphoserine phosphatase from T. onnurineus has Dihedral - D4 symmetry and is formed by a homo-8-mer (A8)
 
The Plasmodium falciparum malaria aminopeptidase has Tetrahedral symmetry and is a homomer composed of 12 chains.


Ferritin has Octahedral symmetry and is a Homo 24-mer


The Foot-and Mouth Disease Virus has Icosahedral symmetry and is formed by a Hetero-240 mer with the a A60B60C60D60 stoichiometry.



Tip: Enable the Axes and Polyhedron options on the Jmol page to get a better understanding of the composition of the protein.

Biologically Interesting Molecules


Various biologically interesting molecules, such as peptide-like antibiotic and inhibitor molecules are being annotated by the PDB. The latest RCSB PDB website provides better access to these data. These molecules are now search-able in the top-bar search, and we provide better reports and visualisation.

Access to Drug Targets in the PDB 

For this release we integrated drug and drug target data from DrugBank (www.drugbank.ca). For example: look up Ibuprofen .

We also provide access to the Anatomical Therapeutic Chemical (ATC) Classification System, which is used for drug classification.

Better site navigation


We have re-designed our page header and given it a cleaner and simpler feel.

Uniprot Gene Names

We added a new search function for Gene names. Proteins that can be linked to PDB via Uniprot can now be identified by their associated gene annotations.


SCOP track in Protein Feature View


 The Protein Feature View now has a new track - domain annotations from SCOP. Example: Obelin

This was just a quick summary of some of the new features. For a complete list, take a look at the What's new page.



Sunday, October 28, 2012

RCSB PDB web site update Fall 2012

New Features at the RCSB PDB web site

 This week the  RCSB PDB released the latest major web site update. Here a quick description of some of the new features.

Protein Feature View

One of the main new features is the new Protein Feature View. It allows to compare the full length protein sequence, as defined by UniProt with the regions that have been determined in 3D and are available together with their coordinates from the Protein Data Bank.  Besides the visualization of the PDB and UniProt relationships, the  new view also adds additional annotations for a more comprehensive understanding of the protein. External data such as Pfam domains or regions for which Homology Models are available from the ProteinModelPortal are indicated. There are also some annotations that are being calculated on the fly: Protein disorder regions, as predicted by Peter Troshin's BioJava implementation of RONN are available as a histogram-style track. Finally, regions with increased hydrophobicity can be spotted by looking at the Hydropathy track.



The Protein Feature View is built using SVG graphics and extensively uses the jQuery-SVG library. Using SVG graphics for a prominently  feature on the site (it is on every protein-explorer page) has become possible since the majority of all modern browsers support these types of graphics nowadays. However, there is still a number of users who are stuck with old browser versions.  According to our web site traffic logs, this number is rapidly declining and we estimate that currently less than 15% of our users can't use the new view. These users won't see error messages on the protein-explorer page, thought.  The graphics will simply not be visible and provide a graceful fallback to the way the page used to look before the graphics were introduced.

 

Better Pfam integration


Another new feature of this release is a better integration with Pfam. Pfam family names are now searchable and one can quickly lookup all protein structures related to these families. Since Pfam is used in structural genomics projects to prioritize targets for crystallization, a possible use case is to look up domains of unknown function (DUFs) and whether 3D coordinates have already been determined for them. As already mentioned above, Pfam domains can be viewed as part of the new Protein Feature View. Weekly up-to-date Pfam-PDB mappings are being calculated by submitting newly released PDB entries to the HMMER3 web site. The details of this process are being described in more detail at the Pfam blog site.

Searching and Reporting



Other improvements of this RCSB PDB web site update include search and reporting improvements. RCSB searches have been improved for better supporting poly-proteins and their sub-components (see screenshot above). There is also better support for searching drug names (and more information about drugs on the Ligand Summary page (e.g. Lipitor), coming from DrugBank . Once a search has been performed, there are now four different types of reports available for investigating the results. Besides the "traditional" search results there is now a "condensed" view, which provides a compact summary of results. The "gallery" provides images for the proteins that have been found in the search. A "timeline" gives a historic overview when proteins were released in the PDB



A full description of all the new features is (as always) available on the What's New Page.

Friday, May 4, 2012

Systematic domain based structure alignments at the RCSB PDB

At the RCSB PDB web site we habe been providing pre-calculated and systematic protein structure alignments already for about two years. Every week we run systematic structure alignments for newly released proteins across a representative subset of the database and try to identify related proteins based on their 3D shape.

This week we have released a major upgrade to those efforts. Our pre-computed alignments are now using domain information to split protein chains into smaller subunits. We introduced this change because many proteins are built of more than just one domain. In that case our previous results were a bit unclear in the sense that results for any of the domains were displayed together and that made the data more difficult to compare and interpret.

The new domain based procedure is using the SCOP domain assignments where available to define how to break up protein chains. If the structures are too new to be annotated by SCOP (like all newly released proteins), then we use a software called ProteinDomainParser to define domains based on geometric criteria. Even if the algorithm sometimes defines a break point that might not be the same what SCOP would define, it is still interesting if you find structural neighbors with such fragments of proteins.



In addition, this release of the RCSB PDB web site also provides a new display of protein chains and how different sources annotate protein domains (see the image above). This domain summary shows SCOP domains, ProteinDomainParser domains and Pfam domains. Here an example for  a Cyclodextrin glycosyl transferase (3BMV) from Thermoanerobacterium thermosulfurigenes. It is composed of four domains, which are identified by all of the three data sources.



Saturday, December 10, 2011

RCSB PDB Fall 2011 web site update

Another major website update has been released for the RCSB web site. One of the main new features is Peter's new visualisation of surfaces with the Protein Workshop viewer. The calculation of surfaces is extremely fast and the resulting images look amazing. Here the capsid of a rather large virus (PBCV-1) - PDB ID 1M4X.


To visualize the surfaces, simply launch Protein Workshop from the viewer menu on the Structure Summary page.



Once the viewer has downloaded and installed itself, turn the surface on by dragging the Surfaces handle from Off to Opaque.


There are quite a number of display options, for a more detailed descriptions of all display options view here





A list of all the new features of the Fall 2011 release, is available on the "what's new page".

Thursday, September 15, 2011

RCSB PDB web site September update

This week the latest update to the RCSB PDB web site went life. One of the major new features in this release is a new search interface. Alex has redesigned the top bar search box:



If you enter a search term, the new auto-suggest box provides suggestions what you might mean and allows to trigger precise searches, which are powered by an efficient new lookup mechanism in the background (written by Dimitris).



If you are not happy with the suggestions that you see (I can hardly imagine that ;-), you can still press enter and do the full text search across the PDB, which has been there already before.

Another major new feature of this release are the improvements to the PDB101, the educational section of the site. Proteins that are described in more detail as part of the Molecule of the Month articles, now have a Discussed Structure page. A particular nice detail that I want to point out is Greg's new 3D molecular viewer that works on iPhones and iPads. These gadgets usually can't display Jmol, our standard 3D viewer, due to the lack of Java support.  To work around this limitation there is now a new HTML5-sprite base animation. If you access a Discussed Structure page with a mobile device this is displayed and can be rotated left-right by "moving" it with your finger. Other improvements on the educational section are that the molecule of the month articles now show up in search results and you can download an article onto your phone. 

I will describe more new features some other time..



Monday, October 11, 2010

New Paper: Precalculated Protein Structure Alignments at the RCSB PDB website

Bioinformatics just made our latest paper available as an early preview:
Precalculated Protein Structure Alignments at the RCSB-PDB website

ABSTRACT
Summary: With the continuous growth of the RCSB Protein Data Bank (PDB), Berman et al. (2000), providing an up-to-date systematic structure comparison of all protein structures poses an ever growing challenge. Here we present a comparison tool for calculating both 1D protein sequence and 3D protein structure alignments. This tool supports various applications at the RCSB PDB website. First, a structure alignment web service calculates pairwise alignments. Second, a stand-alone application runs alignments locally and visualizes the results. Third, pre-calculated 3D structure comparisons for the whole PDB are provided and updated on a weekly basis. These three applications allow users to discover novel relationships between proteins available either at the RCSB PDB or provided by the user.

Availability and Implementation: A web user interface is available at
http://www.rcsb.org/pdb/workbench/workbench.do. The source code
is available under the LGPL license from http://www.biojava.org.
A source bundle, prepared for local execution, is available from
http://source.rcsb.org

UPDATE: the link below should provide free access:
Read the full paper here

Thursday, October 7, 2010

New iPhone app at RCSB PDB (beta)

The latest RCSB PDB release features a first version of an iPhone application. It is provided as a HTML5-based application, which means you can install it without going to the Apple Store. Simply point your iPhone Safari-browser to http://www.pdb.org and click "yes" a couple of times. Best to do this while you are on a wireless connection, since the application installs some data for quicker data access.




Gregg, the author of this application also made a screencast with the installation instructions. You can watch it here:


Wednesday, October 6, 2010

New RCSB PDB Feature: Faceted Browsing

One of the features I find most exciting at the latest RCSB PDB web site release is "faceted browsing". Similar to an online shopping site, which allows to drill down through product categories, it is now possible to drill down through lists of protein structures using categories like Resolution, Organism, Polymer Type, to name just a few of them.

You can easily start browsing by clicking the total number of structures on top of every page. Since this features has become available (Thanks Dimitris!) I have observed myself to use it all the time and I perform much fewer "advanced queries", because this new feature is so easy and quick to use. Let us know if you want to have additional categories.

Tuesday, October 5, 2010

October release of RCSB PDB website

The latest release of the RCSB PDB website features a number of exiting new features some of which I will present in more detail during follow-up blog postings.


Above a screenshot of the new Category Browser for the Molecule of the Months.

Here a list of all new features:

Molecule of the Month Improvements
PDBMobile for the iPhone
Query Result Browser Improvements
Chemical Components
Tabular Report Improvements
Comparison Tool Improvements
General Site Improvements