Get the latest structure comparison tool bundle

Download the code for running locally Release date: 2017 Jul 21 ( ~ 9 MB)

Please cite

Precalculated Protein Structure Alignments at the RCSB PDB website
Andreas Prlic; Spencer Bliven; Peter W Rose; Wolfgang F. Bluhm; Chris Bizon; Adam Godzik; Philip E. Bourne
Bioinformatics 2010; doi: 10.1093/bioinformatics/btq572

Please see footer of this page for additional relevant references.

Command line arguments

A detailed documentation of the available command line arguments is available.

Examples of how to run local jCE/jFatCat

The examples below will use jCE. In order to run the equivalent commands for jFatCat, use the shell script, rather than the

Show help

bash -h

Show alignment GUI

Loads the PDB files from the local file system. You might want to combine this with the -pdbDirSplit parameter, to indicate if you are using a flat installation of PDB or if it is split into sub-directories, as on the PDB-FTP web site.
bash -pdb1 4hhb.A -pdb2 4hhb.B -pdbFilePath /Users/andreas/WORK/PDB/ -show3d

Automatic download of missing PDB files

The -autoFetch flag can be used to indicate that missing PDB file should be automatically downloaded and stored at the -pdbFilePath location.

Load files from a URL

This aligns the whole files, i.e. all chains.
bash -file1 -file2 -printCE

Load files from local file system

This aligns the whole file, i.e. all chains. If you want to break this up into regions, you need to manipulate the files first manually.
bash -file1 /tmp/cd/pdb1cdg.ent.gz -file2  file:///tmp/ti/pdb1tim.ent.gz -printCE

Align SCOP domains

To align two SCOP domains write e.g.:
bash -pdb1 d4hhba_ -pdb2 d4hhbb_ -pdbFilePath /Users/andreas/WORK/PDB/

Print internal information

Get information about the aligned fragment pairs, before they are optimized for the final alignment (CE only)
bash -file1 /tmp/cd/pdb1cdg.ent.gz -file2  file:///tmp/ti/pdb1tim.ent.gz -printCE -showAFPRanges

Print output as XML

bash -pdb1 4hhb.A -pdb2 4hhb.B -pdbFilePath /Users/andreas/WORK/PDB/ -printXML

Write results to a file

The -outFile argument allows to write the alignment result as XML to a file.
./ -pdb1 d4hhba_ -pdb2 d4hhbb_ -pdbFilePath /tmp/ -outFile /tmp/tmp.out
To write the PDB files of the aligned structures, instead of the XML use the -outputPDB parameter
./ -pdb1 d4hhba_ -pdb2 d4hhbb_ -pdbFilePath /tmp/ -outFile /tmp/tmp.out -outputPDB

Print output in CE style

bash -pdb1 4hhb.A -pdb2 4hhb.B -pdbFilePath /Users/andreas/WORK/PDB/ -printCE

Print output in FatCat style

bash -pdb1 4hhb.A -pdb2 4hhb.B -pdbFilePath /Users/andreas/WORK/PDB/ -printFatCat

Run a custom search

bash -pdbFilePath /Users/ap3/WORK/PDB/ -alignPairs ./example.lst -outFile db.out
The DB search requires an inputfile (here: example.lst). In this file a line has to contain two protein pairs to align. Example:
# an example input for a DB search
				4hhb.C 4hhb.D
				4hhb:0 4hhb:1
				1cdg.A 1tim.B
				1hiv.A 1a4w.H
				1RLW 1BYN
				2sim 1nsb
				1CEW 1mol
				1TEN 3HHR
				4hhb:(A:10-40,B:10-40) 4hhb:(C:10-40,D:10-40)

How to specify protein pairs:
PDB codes are case insensitive.
Definition of separators: The character "." splits PDB codes and chain IDs. If the separator ":" is used, the code assumes that chains are accessed by their position. 0 refers to the first chain in the structure.
Chain IDs are case sensitive. If a lower case chain ID is provides, which is not found in the PDB file, the code attempts to convert the chain ID to upper case.
If no chain ID is provides, the code tries to align the whole set of atoms in a PDB file. (note: this can be slow).

Run a database search

bash -searchFile /path/to/pdb/file.pdb -pdbFilePath /Users/ap3/WORK/PDB/ -outFile /output/directory/ -nrCPU 4

View DB search results

bash -pdbFilePath /Users/ap3/WORK/PDB/ -showDBresult db.out

Older file downloads

NameLast ModifiedSize (MB)
protein-comparison-tool_20150211.tar.gz 2017 Jul 21 11 MB
protein-comparison-tool_20130412.tar.gz 2017 Jul 21 8 MB
protein-comparison-tool_20130408.tar.gz 2017 Jul 21 8 MB
protein-comparison-tool_20130326.tar.gz 2017 Jul 21 8 MB
protein-comparison-tool_20130322.tar.gz 2017 Jul 21 8 MB
protein-comparison-tool_20130318.tar.gz 2017 Jul 21 8 MB
protein-comparison-tool_20130316.tar.gz 2017 Jul 21 8 MB
protein-comparison-tool_20130211.tar.gz 2017 Jul 21 4 MB
protein-comparison-tool_20121024.tar.gz 2017 Jul 21 4 MB
protein-comparison-tool_20121023.tar.gz 2017 Jul 21 4 MB
protein-comparison-tool_20121022.tar.gz 2017 Jul 21 4 MB
protein-comparison-tool_20120808.tar.gz 2017 Jul 21 4 MB
protein-comparison-tool_20120606.tar.gz 2017 Jul 21 4 MB
jfatcat.tar.gz 2017 Jul 21 8 MB
RCSB Symmetry_20140325.tar.gz 2017 Jul 21 18 MB
RCSB Symmetry_20140317.tar.gz 2017 Jul 21 18 MB
RCSB Symmetry_20140313.tar.gz 2017 Jul 21 0 MB

Legacy CE source code

A copy of the old CE source code is still available from here.

Get CE-symm

Download CE-symm for running locally