DOMAINREP documentation


 


CONTENTS

1.0 SUMMARY
2.0 INPUTS & OUTPUTS
3.0 INPUT FILE FORMAT
4.0 OUTPUT FILE FORMAT
5.0 DATA FILES
6.0 USAGE
7.0 KNOWN BUGS & WARNINGS
8.0 NOTES
9.0 DESCRIPTION
10.0 ALGORITHM
11.0 RELATED APPLICATIONS
12.0 DIAGNOSTIC ERROR MESSAGES
13.0 AUTHORS
14.0 REFERENCES



1.0 SUMMARY

Reorder DCF file to identify representative structures


2.0 INPUTS & OUTPUTS

DOMAINREP reads a DCF file (domain classification file) and writes a DCF file containing the same data except that the order of domains within each user-specified node (e.g. family) in the hierarchy may be changed so that the representative structure of each node is given first. The representative structure is found by using stamp and this application must be installed on the system that is running DOMAINREP and correctly configured (see 'Notes' below). A 'domain PDB file' for each domain in the DCF file must exist in a directory specified in the stamp "pdb.directories" file (see 'Notes' below). The domain PDB file contains coordinate data for a single domain from SCOP or CATH, in PDB format. The input and output files are specified by the user.


3.0 INPUT FILE FORMAT

The format of the DCF file is described in the SCOPPARSE documentation.

Input files for usage example

File: all.scop2

ID   D1CS4A_
XX
EN   1CS4
XX
TY   SCOP
XX
SI   53931 CL; 54861 FO; 55073 SF; 55074 FA; 55077 DO; 55078 SO; 39418 DD;
XX
CL   Alpha and beta proteins (a+b)
XX
FO   Ferredoxin-like
XX
SF   Adenylyl and guanylyl cyclase catalytic domain
XX
FA   Adenylyl and guanylyl cyclase catalytic domain
XX
DO   Adenylyl cyclase VC1, domain C1a
XX
OS   Dog (Canis familiaris)
XX
NC   1
XX
CN   [1]
XX
CH   A CHAIN; . START; . END;
//
ID   D1FX2A_
XX
EN   1FX2
XX
TY   SCOP
XX
SI   53931 CL; 54861 FO; 55073 SF; 55074 FA; 55081 DO; 55082 SO; 39430 DD;
XX
CL   Alpha and beta proteins (a+b)
XX
FO   Ferredoxin-like
XX
SF   Adenylyl and guanylyl cyclase catalytic domain
XX
FA   Adenylyl and guanylyl cyclase catalytic domain
XX
DO   Receptor-type monomeric adenylyl cyclase
XX
OS   Trypanosome (Trypanosoma brucei), different isoform
XX
NC   1
XX
CN   [1]
XX


  [Part of this file has been deleted for brevity]

XX
EN   4AT1
XX
TY   SCOP
XX
SI   53931 CL; 54861 FO; 54893 SF; 54894 FA; 54895 DO; 54896 SO; 39019 DD;
XX
CL   Alpha and beta proteins (a+b)
XX
FO   Ferredoxin-like
XX
SF   Aspartate carbamoyltransferase, Regulatory-chain, N-terminal domain
XX
FA   Aspartate carbamoyltransferase, Regulatory-chain, N-terminal domain
XX
DO   Aspartate carbamoyltransferase
XX
OS   Escherichia coli
XX
NC   1
XX
CN   [1]
XX
CH   B CHAIN; 8 START; 100 END;
//
ID   D4AT1D1
XX
EN   4AT1
XX
TY   SCOP
XX
SI   53931 CL; 54861 FO; 54893 SF; 54894 FA; 54895 DO; 54896 SO; 39020 DD;
XX
CL   Alpha and beta proteins (a+b)
XX
FO   Ferredoxin-like
XX
SF   Aspartate carbamoyltransferase, Regulatory-chain, N-terminal domain
XX
FA   Aspartate carbamoyltransferase, Regulatory-chain, N-terminal domain
XX
DO   Aspartate carbamoyltransferase
XX
OS   Escherichia coli
XX
NC   1
XX
CN   [1]
XX
CH   D CHAIN; 8 START; 100 END;
//




4.0 OUTPUT FILE FORMAT

The format of the DCF file is described in the SCOPPARSE documentation.

Output files for usage example

File: all_rep1st.scop

ID   D4AT1B1
XX
EN   4AT1
XX
TY   SCOP
XX
SI   53931 CL; 54861 FO; 54893 SF; 54894 FA; 54895 DO; 54896 SO; 39019 DD;
XX
CL   Alpha and beta proteins (a+b)
XX
FO   Ferredoxin-like
XX
SF   Aspartate carbamoyltransferase, Regulatory-chain, N-terminal domain
XX
FA   Aspartate carbamoyltransferase, Regulatory-chain, N-terminal domain
XX
DO   Aspartate carbamoyltransferase
XX
OS   Escherichia coli
XX
NC   1
XX
CN   [1]
XX
CH   B CHAIN; 8 START; 100 END;
//
ID   D1CS4A_
XX
EN   1CS4
XX
TY   SCOP
XX
SI   53931 CL; 54861 FO; 55073 SF; 55074 FA; 55077 DO; 55078 SO; 39418 DD;
XX
CL   Alpha and beta proteins (a+b)
XX
FO   Ferredoxin-like
XX
SF   Adenylyl and guanylyl cyclase catalytic domain
XX
FA   Adenylyl and guanylyl cyclase catalytic domain
XX
DO   Adenylyl cyclase VC1, domain C1a
XX
OS   Dog (Canis familiaris)
XX
NC   1
XX
CN   [1]
XX


  [Part of this file has been deleted for brevity]

XX
EN   1FX2
XX
TY   SCOP
XX
SI   53931 CL; 54861 FO; 55073 SF; 55074 FA; 55081 DO; 55082 SO; 39430 DD;
XX
CL   Alpha and beta proteins (a+b)
XX
FO   Ferredoxin-like
XX
SF   Adenylyl and guanylyl cyclase catalytic domain
XX
FA   Adenylyl and guanylyl cyclase catalytic domain
XX
DO   Receptor-type monomeric adenylyl cyclase
XX
OS   Trypanosome (Trypanosoma brucei), different isoform
XX
NC   1
XX
CN   [1]
XX
CH   A CHAIN; . START; . END;
//
ID   D4AT1D1
XX
EN   4AT1
XX
TY   SCOP
XX
SI   53931 CL; 54861 FO; 54893 SF; 54894 FA; 54895 DO; 54896 SO; 39020 DD;
XX
CL   Alpha and beta proteins (a+b)
XX
FO   Ferredoxin-like
XX
SF   Aspartate carbamoyltransferase, Regulatory-chain, N-terminal domain
XX
FA   Aspartate carbamoyltransferase, Regulatory-chain, N-terminal domain
XX
DO   Aspartate carbamoyltransferase
XX
OS   Escherichia coli
XX
NC   1
XX
CN   [1]
XX
CH   D CHAIN; 8 START; 100 END;
//




5.0 DATA FILES

DOMAINREP does not use any data files but does make use of the stamp "pdb.directories" file (see 'Notes').


6.0 USAGE

6.1 COMMAND LINE ARGUMENTS

Reorder DCF file to identify representative structures.
Version: EMBOSS:6.4.0.0

   Standard (Mandatory) qualifiers:
  [-dcfinfile]         infile     This option specifies the name of DCF file
                                  (domain classification file) (input). A
                                  'domain classification file' contains
                                  classification and other data for domains
                                  from SCOP or CATH, in DCF format
                                  (EMBL-like). The files are generated by
                                  using SCOPPARSE and CATHPARSE. Domain
                                  sequence information can be added to the
                                  file by using DOMAINSEQS.
   -node               menu       [1] This option specifies the node fore
                                  reordering the file. Reordering can be done
                                  for any specified node in the SCOP or CATH
                                  hierarchies. For example by selecting
                                  'Class' entries belonging to the same Class
                                  will be reordered in turn. (Values: 1 (Class
                                  (SCOP)); 2 (Fold (SCOP)); 3 (Superfamily
                                  (SCOP)); 4 (Family (SCOP)); 5 (Class
                                  (CATH)); 6 (Architecture (CATH)); 7
                                  (Topology (CATH)); 8 (Homologous Superfamily
                                  (CATH)); 9 (Family (CATH)))
  [-dcfoutfile]        outfile    [test.scop] This option specifies the name
                                  of DCF file (domain classification file)
                                  (output). A 'domain classification file'
                                  contains classification and other data for
                                  domains from SCOP or CATH, in DCF format
                                  (EMBL-like). The files are generated by
                                  using SCOPPARSE and CATHPARSE. Domain
                                  sequence information can be added to the
                                  file by using DOMAINSEQS.

   Additional (Optional) qualifiers: (none)
   Advanced (Unprompted) qualifiers: (none)
   Associated qualifiers:

   "-dcfoutfile" associated qualifiers
   -odirectory2        string     Output directory

   General qualifiers:
   -auto               boolean    Turn off prompts
   -stdout             boolean    Write first file to standard output
   -filter             boolean    Read first file from standard input, write
                                  first file to standard output
   -options            boolean    Prompt for standard and additional values
   -debug              boolean    Write debug output to program.dbg
   -verbose            boolean    Report some/full command line options
   -help               boolean    Report command line options and exit. More
                                  information on associated and general
                                  qualifiers can be found with -help -verbose
   -warning            boolean    Report warnings
   -error              boolean    Report errors
   -fatal              boolean    Report fatal errors
   -die                boolean    Report dying program messages
   -version            boolean    Report version number and exit

Qualifier Type Description Allowed values Default
Standard (Mandatory) qualifiers
[-dcfinfile]
(Parameter 1)
infile This option specifies the name of DCF file (domain classification file) (input). A 'domain classification file' contains classification and other data for domains from SCOP or CATH, in DCF format (EMBL-like). The files are generated by using SCOPPARSE and CATHPARSE. Domain sequence information can be added to the file by using DOMAINSEQS. Input file Required
-node list This option specifies the node fore reordering the file. Reordering can be done for any specified node in the SCOP or CATH hierarchies. For example by selecting 'Class' entries belonging to the same Class will be reordered in turn.
1 (Class (SCOP))
2 (Fold (SCOP))
3 (Superfamily (SCOP))
4 (Family (SCOP))
5 (Class (CATH))
6 (Architecture (CATH))
7 (Topology (CATH))
8 (Homologous Superfamily (CATH))
9 (Family (CATH))
1
[-dcfoutfile]
(Parameter 2)
outfile This option specifies the name of DCF file (domain classification file) (output). A 'domain classification file' contains classification and other data for domains from SCOP or CATH, in DCF format (EMBL-like). The files are generated by using SCOPPARSE and CATHPARSE. Domain sequence information can be added to the file by using DOMAINSEQS. Output file test.scop
Additional (Optional) qualifiers
(none)
Advanced (Unprompted) qualifiers
(none)
Associated qualifiers
"-dcfoutfile" associated outfile qualifiers
-odirectory2
-odirectory_dcfoutfile
string Output directory Any string  
General qualifiers
-auto boolean Turn off prompts Boolean value Yes/No N
-stdout boolean Write first file to standard output Boolean value Yes/No N
-filter boolean Read first file from standard input, write first file to standard output Boolean value Yes/No N
-options boolean Prompt for standard and additional values Boolean value Yes/No N
-debug boolean Write debug output to program.dbg Boolean value Yes/No N
-verbose boolean Report some/full command line options Boolean value Yes/No Y
-help boolean Report command line options and exit. More information on associated and general qualifiers can be found with -help -verbose Boolean value Yes/No N
-warning boolean Report warnings Boolean value Yes/No Y
-error boolean Report errors Boolean value Yes/No Y
-fatal boolean Report fatal errors Boolean value Yes/No Y
-die boolean Report dying program messages Boolean value Yes/No Y
-version boolean Report version number and exit Boolean value Yes/No N

6.2 EXAMPLE SESSION

An example of interactive use of DOMAINREP is shown below. Here is a sample session with domainrep


% domainrep 
Reorder DCF file to identify representative structures.
Domain classification file: all.scop2
Node at which to reorder
         1 : Class (SCOP)
         2 : Fold (SCOP)
         3 : Superfamily (SCOP)
         4 : Family (SCOP)
         5 : Class (CATH)
         6 : Architecture (CATH)
         7 : Topology (CATH)
         8 : Homologous Superfamily (CATH)
         9 : Family (CATH)
Select number. [1]: 2
Domain classification output file [test.scop]: all_rep1st.scop

/shared/software/bin/stamp -l ./domainrep-1234567890.1234.dom -s -n 2 -slide 5 -prefix ./domainrep-1234567890.1234 -d ./domainrep-1234567890.1234.set
/shared/software/bin/stamp -l ./domainrep-1234567890.1234.dom -s -n 2 -slide 5 -prefix ./domainrep-1234567890.1234 -d ./domainrep-1234567890.1234.set
/shared/software/bin/stamp -l ./domainrep-1234567890.1234.dom -s -n 2 -slide 5 -prefix ./domainrep-1234567890.1234 -d ./domainrep-1234567890.1234.set
/shared/software/bin/stamp -l ./domainrep-1234567890.1234.dom -s -n 2 -slide 5 -prefix ./domainrep-1234567890.1234 -d ./domainrep-1234567890.1234.set
/shared/software/bin/stamp -l ./domainrep-1234567890.1234.dom -s -n 2 -slide 5 -prefix ./domainrep-1234567890.1234 -d ./domainrep-1234567890.1234.set
/shared/software/bin/stamp -l ./domainrep-1234567890.1234.dom -s -n 2 -slide 5 -prefix ./domainrep-1234567890.1234 -d ./domainrep-1234567890.1234.set

Go to the input files for this example
Go to the output files for this example



The following command line would achieve the same result.
 
domainrep test_data/all.scop test_data/domainrep/all_rep1st.scop -node 4



7.0 KNOWN BUGS & WARNINGS

None.


8.0 NOTES

stamp modification
DOMAINREP will only run with with a version of stamp which has been modified so that PDB id codes of length greater than 4 characters are acceptable. This involves a trivial change to the stamp module getdomain.c (around line number 155), a 4 must be changed to a 7 as follows:

temp=getfile(domain[0].id,dirfile,4,OUTPUT); 
< change to ... >
temp=getfile(domain[0].id,dirfile,7,OUTPUT); 

stamp configuration
stamp searches for pdb files with a certain prefix, extension and path as specified in the stamp "pdb.directories" file, which should look like something like this (change the text according to your system setup):

/data/pdb - -
/data/pdb _ .ent
/data/pdb _ .pdb
/data/pdb pdb .ent
/data/pdbscop _ _
/data/pdbscop _ .ent
/data/pdbscop _ .pdb
/data/pdbscop pdb .ent
./ _ _
./ _ .ent
./ _ .ent.z
./ _ .ent.gz
./ _ .pdb
./ _ .pdb.Z
./ _ .pdb.gz
./ pdb .ent
./ pdb .ent.Z
./ pdb .ent.gz
/data/CASS1/pdb/coords/ _ .pdb
/data/CASS1/pdb/coords/ _ .pdb.Z
/data/CASS1/pdb/coords/ _ .pdb.gz

None

8.1 GLOSSARY OF FILE TYPES

FILE TYPE FORMAT DESCRIPTION CREATED BY SEE ALSO
Domain classification file (for SCOP) DCF format (EMBL-like format for domain classification data). Classification and other data for domains from SCOP. SCOPPARSE Domain sequence information can be added to the file by using DOMAINSEQS.
Domain classification file (for CATH) DCF format (EMBL-like format for domain classification data). Classification and other data for domains from CATH. CATHPARSE Domain sequence information can be added to the file by using DOMAINSEQS.
Domain PDB file PDB format for domain coordinate data. Coordinate data for a single domain from SCOP or CATH. DOMAINER N.A.



9.0 DESCRIPTION

The protein structural alignment program stamp aligns multiple structures to a seed structure. The best alignments will result when the seed is the best available representative of the entire set, i.e. in structural terms, is more similar to the other structures than any other structure.
DOMAINALIGN calls stamp to generate alignments of domains belonging to the same node (e.g. family) in a DCF file. DOMAINALIGN will produce better alignments if the DCF file is reordered so that the representative structure of each node is given first, because the first strucutres are used as the seeds. The reordering of the DCF file is done by using DOMAINREP.


10.0 ALGORITHM

More information on stamp can be found at http://www.compbio.dundee.ac.uk/manuals/stamp.4.2/


11.0 RELATED APPLICATIONS

See also

Program name Description
cathparse Generates DCF file from raw CATH files
contacts Generate intra-chain CON files from CCF files
domainalign Generate alignments (DAF file) for nodes in a DCF file
domainnr Removes redundant domains from a DCF file
domainreso Remove low resolution domains from a DCF file
domainseqs Adds sequence records to a DCF file
domainsse Add secondary structure records to a DCF file
helixturnhelix Identify nucleic acid-binding motifs in protein sequences
interface Generate inter-chain CON files from CCF files
libgen Generate discriminating elements from alignments
matcher Waterman-Eggert local alignment of two sequences
matgen3d Generate a 3D-1D scoring matrix from CCF files
oalistat Statistics for multiple alignment files
pepcoil Predicts coiled coil regions in protein sequences
psiphi Calculates phi and psi torsion angles from protein coordinates
rocon Generates a hits file from comparing two DHF files
rocplot Performs ROC analysis on hits files
scopparse Generate DCF file from raw SCOP files
seqalign Extend alignments (DAF file) with sequences (DHF file)
seqfraggle Removes fragment sequences from DHF files
seqmatchall All-against-all word comparison of a sequence set
seqsort Remove ambiguous classified sequences from DHF files
seqwords Generates DHF files from keyword search of UniProt
ssematch Search a DCF file for secondary structure matches
supermatcher Calculate approximate local pair-wise alignments of larger sequences
water Smith-Waterman local alignment of sequences
wordfinder Match large sequences against one or more other sequences
wordmatch Finds regions of identity (exact matches) of two sequences



12.0 DIAGNOSTIC ERROR MESSAGES

None.


13.0 AUTHORS

Mat Blades (Matthew.Blades@astrazeneca.com)

Jon Ison (jison@ebi.ac.uk)
The European Bioinformatics Institute Wellcome Trust Genome Campus Cambridge CB10 1SD UK


14.0 REFERENCES

Please cite the authors and EMBOSS.

Rice P, Longden I and Bleasby A (2000) "EMBOSS - The European Molecular Biology Open Software Suite" Trends in Genetics, 15:276-278.

See also http://emboss.sourceforge.net/

14.1 Other useful references