DOMAINNR 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

Input files for usage example

File: ../domainseqs-keep/all_s.scop

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
DS   SEQUENCE    52 AA;   5817 MW;  D8CCAE0E1FC0849A CRC64;
     ADIEGFTSLA SQCTAQELVM TLNELFARFD KLAAENHCLR IKILGDCYYC VS
XX
NC   1
XX
CN   [1]
XX
CH   A CHAIN; . START; . END;
//
ID   D1II7A_
XX
EN   1II7
XX
TY   SCOP
XX
SI   53931 CL; 56299 FO; 56300 SF; 64427 FA; 64428 DO; 64429 SO; 62415 DD;
XX
CL   Alpha and beta proteins (a+b)
XX
FO   Metallo-dependent phosphatases
XX
SF   Metallo-dependent phosphatases
XX
FA   DNA double-strand break repair nuclease
XX
DO   Mre11
XX
OS   Archaeon Pyrococcus furiosus
XX
DS   SEQUENCE    65 AA;   7395 MW;  75FBE75B22FD3678 CRC64;
     MKFAHLADIH LGYEQFHKPQ REEEFAEAFK NALEIAVQEN VDFILIAGDL FHSSRPSPGT
     LKKAI
XX
NC   1
XX
CN   [1]
XX
CH   A CHAIN; . START; . END;
//




2.0 INPUTS & OUTPUTS

DOMAINNR reads a DCF file (domain classification file) containing domain sequence information and writes a DCF file in which the redundant domains are removed from each node (e.g. family, superfamily etc). Optionally, the redundant domains are written to a second DCF output file. The node of operation and input and output files are specified by the user. A log file is also written.


3.0 INPUT FILE FORMAT

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

Input files for usage example

File: ../domainseqs-keep/all_s.scop

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
DS   SEQUENCE    52 AA;   5817 MW;  D8CCAE0E1FC0849A CRC64;
     ADIEGFTSLA SQCTAQELVM TLNELFARFD KLAAENHCLR IKILGDCYYC VS
XX
NC   1
XX
CN   [1]
XX
CH   A CHAIN; . START; . END;
//
ID   D1II7A_
XX
EN   1II7
XX
TY   SCOP
XX
SI   53931 CL; 56299 FO; 56300 SF; 64427 FA; 64428 DO; 64429 SO; 62415 DD;
XX
CL   Alpha and beta proteins (a+b)
XX
FO   Metallo-dependent phosphatases
XX
SF   Metallo-dependent phosphatases
XX
FA   DNA double-strand break repair nuclease
XX
DO   Mre11
XX
OS   Archaeon Pyrococcus furiosus
XX
DS   SEQUENCE    65 AA;   7395 MW;  75FBE75B22FD3678 CRC64;
     MKFAHLADIH LGYEQFHKPQ REEEFAEAFK NALEIAVQEN VDFILIAGDL FHSSRPSPGT
     LKKAI
XX
NC   1
XX
CN   [1]
XX
CH   A CHAIN; . START; . 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_nr.scop

ID   D1II7A_
XX
EN   1II7
XX
TY   SCOP
XX
SI   53931 CL; 56299 FO; 56300 SF; 64427 FA; 64428 DO; 64429 SO; 62415 DD;
XX
CL   Alpha and beta proteins (a+b)
XX
FO   Metallo-dependent phosphatases
XX
SF   Metallo-dependent phosphatases
XX
FA   DNA double-strand break repair nuclease
XX
DO   Mre11
XX
OS   Archaeon Pyrococcus furiosus
XX
DS   SEQUENCE    65 AA;   7395 MW;  75FBE75B22FD3678 CRC64;
     MKFAHLADIH LGYEQFHKPQ REEEFAEAFK NALEIAVQEN VDFILIAGDL FHSSRPSPGT
     LKKAI
XX
NC   1
XX
CN   [1]
XX
CH   A CHAIN; . START; . END;
//

File: domainnr.log

Classes are non-redundant
5% redundancy threshold
// Alpha and beta proteins (a+b)
Retained
D1II7A_
Rejected
D1CS4A_




5.0 DATA FILES

DOMAINNR requires a residue substitution matrix.


6.0 USAGE

6.1 COMMAND LINE ARGUMENTS

Remove redundant domains from a DCF file.
Version: EMBOSS:6.6.0.0

   Standard (Mandatory) qualifiers (* if not always prompted):
  [-dcfinfile]         infile     This option specifies 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.
   -retain             toggle     [N] This option specifies whether to write
                                  redundant domains to a separate file. If
                                  this option is selected, redundant domains
                                  are written to a separate output file.
   -node               menu       [1] This option specifies the node for
                                  redundancy removal. Redundancy can be
                                  removed at any specified node in the SCOP or
                                  CATH hierarchies. For example by selecting
                                  'Class' entries belonging to the same Class
                                  will be non-redundant. (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)))
   -mode               menu       [1] This option specifies whether to remove
                                  redundancy at a single threshold % sequence
                                  similarity or remove redundancy outside a
                                  range of acceptable threshold % similarity.
                                  All permutations of pair-wise sequence
                                  alignments are calculated for each domain
                                  family in turn using the EMBOSS
                                  implementation of the Needleman and Wunsch
                                  global alignment algorithm. Redundant
                                  sequences are removed in one of two modes as
                                  follows: (i) If a pair of proteins achieve
                                  greater than a threshold percentage sequence
                                  similarity (specified by the user) the
                                  shortest sequence is discarded. (ii) If a
                                  pair of proteins have a percentage sequence
                                  similarity that lies outside an acceptable
                                  range (specified by the user) the shortest
                                  sequence is discarded. (Values: 1 (Remove
                                  redundancy at a single threshold % sequence
                                  similarity); 2 (Remove redundancy outside a
                                  range of acceptable threshold % similarity))
*  -threshold          float      [95.0] This option specifies the % sequence
                                  identity redundancy threshold, which
                                  determines the redundancy calculation. If a
                                  pair of proteins achieve greater than this
                                  threshold the shortest sequence is
                                  discarded. (Any numeric value)
*  -threshlow          float      [30.0] This option specifies the % sequence
                                  identity redundancy threshold, which
                                  determines the redundancy calculation. If a
                                  pair of proteins have a percentage sequence
                                  similarity that lies outside an acceptable
                                  range the shortest sequence is discarded.
                                  (Any numeric value)
*  -threshup           float      [90.0] This option specifies the % sequence
                                  identity redundancy threshold, which
                                  determines the redundancy calculation. If a
                                  pair of proteins have a percentage sequence
                                  similarity that lies outside an acceptable
                                  range the shortest sequence is discarded.
                                  (Any numeric value)
  [-dcfoutfile]        outfile    [test.scop] This option specifies the name
                                  of non-redundant 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.
*  -redoutfile         outfile    [*.domainnr] This option specifies the name
                                  of DCF file (domain classification file) for
                                  redundant sequences (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.
   -logfile            outfile    [domainnr.log] This option specifies the
                                  name of log file for the build. The log file
                                  contains messages about any errors arising
                                  while domainnr ran.

   Additional (Optional) qualifiers:
   -datafile           matrixf    [EBLOSUM62] This option specifies the
                                  residue substitution matrix. This is used
                                  for sequence comparison.
   -gapopen            float      [10.0 for any sequence] This option
                                  specifies the gap insertion penalty. This is
                                  the score taken away when a gap is created.
                                  The best value depends on the choice of
                                  comparison matrix. The default value assumes
                                  you are using the EBLOSUM62 matrix for
                                  protein sequences, and the EDNAFULL matrix
                                  for nucleotide sequences. (Floating point
                                  number from 1.0 to 100.0)
   -gapextend          float      [0.5 for any sequence] This option specifies
                                  the gap extension penalty. This is added to
                                  the standard gap penalty for each base or
                                  residue in the gap. This is how long gaps
                                  are penalized. Usually you will expect a few
                                  long gaps rather than many short gaps, so
                                  the gap extension penalty should be lower
                                  than the gap penalty. (Floating point number
                                  from 0.0 to 10.0)

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

   "-dcfoutfile" associated qualifiers
   -odirectory2        string     Output directory

   "-redoutfile" associated qualifiers
   -odirectory         string     Output directory

   "-logfile" associated qualifiers
   -odirectory         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 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
-retain toggle This option specifies whether to write redundant domains to a separate file. If this option is selected, redundant domains are written to a separate output file. Toggle value Yes/No No
-node list This option specifies the node for redundancy removal. Redundancy can be removed at any specified node in the SCOP or CATH hierarchies. For example by selecting 'Class' entries belonging to the same Class will be non-redundant.
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
-mode list This option specifies whether to remove redundancy at a single threshold % sequence similarity or remove redundancy outside a range of acceptable threshold % similarity. All permutations of pair-wise sequence alignments are calculated for each domain family in turn using the EMBOSS implementation of the Needleman and Wunsch global alignment algorithm. Redundant sequences are removed in one of two modes as follows: (i) If a pair of proteins achieve greater than a threshold percentage sequence similarity (specified by the user) the shortest sequence is discarded. (ii) If a pair of proteins have a percentage sequence similarity that lies outside an acceptable range (specified by the user) the shortest sequence is discarded.
1 (Remove redundancy at a single threshold % sequence similarity)
2 (Remove redundancy outside a range of acceptable threshold % similarity)
1
-threshold float This option specifies the % sequence identity redundancy threshold, which determines the redundancy calculation. If a pair of proteins achieve greater than this threshold the shortest sequence is discarded. Any numeric value 95.0
-threshlow float This option specifies the % sequence identity redundancy threshold, which determines the redundancy calculation. If a pair of proteins have a percentage sequence similarity that lies outside an acceptable range the shortest sequence is discarded. Any numeric value 30.0
-threshup float This option specifies the % sequence identity redundancy threshold, which determines the redundancy calculation. If a pair of proteins have a percentage sequence similarity that lies outside an acceptable range the shortest sequence is discarded. Any numeric value 90.0
[-dcfoutfile]
(Parameter 2)
outfile This option specifies the name of non-redundant 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
-redoutfile outfile This option specifies the name of DCF file (domain classification file) for redundant sequences (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 <*>.domainnr
-logfile outfile This option specifies the name of log file for the build. The log file contains messages about any errors arising while domainnr ran. Output file domainnr.log
Additional (Optional) qualifiers
-datafile matrixf This option specifies the residue substitution matrix. This is used for sequence comparison. Comparison matrix file in EMBOSS data path EBLOSUM62
-gapopen float This option specifies the gap insertion penalty. This is the score taken away when a gap is created. The best value depends on the choice of comparison matrix. The default value assumes you are using the EBLOSUM62 matrix for protein sequences, and the EDNAFULL matrix for nucleotide sequences. Floating point number from 1.0 to 100.0 10.0 for any sequence
-gapextend float This option specifies the gap extension penalty. This is added to the standard gap penalty for each base or residue in the gap. This is how long gaps are penalized. Usually you will expect a few long gaps rather than many short gaps, so the gap extension penalty should be lower than the gap penalty. Floating point number from 0.0 to 10.0 0.5 for any sequence
Advanced (Unprompted) qualifiers
(none)
Associated qualifiers
"-dcfoutfile" associated outfile qualifiers
-odirectory2
-odirectory_dcfoutfile
string Output directory Any string  
"-redoutfile" associated outfile qualifiers
-odirectory string Output directory Any string  
"-logfile" associated outfile qualifiers
-odirectory 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 DOMAINNR is shown below. Here is a sample session with domainnr


% domainnr 
Remove redundant domains from a DCF file.
Domain classification file: ../domainseqs-keep/all_s.scop
Write redundant domains to separate file. [N]: 
Node at which to remove redundancy
         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]: 1
Redundancy removal options
         1 : Remove redundancy at a single threshold % sequence similarity
         2 : Remove redundancy outside a range of acceptable threshold % similarity
Select number. [1]: 1
The % sequence identity redundancy threshold. [95.0]: 5
Domain classification output file [test.scop]: all_nr.scop
Domainatrix log output file [domainnr.log]: 
Warning: Bad args passed to ajDomainWrite

// Alpha and beta proteins (a+b)
D1CS4A_
D1II7A_

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






7.0 KNOWN BUGS & WARNINGS

None.


8.0 NOTES

If for example the user selected the node to be "Family (SCOP)" then DOMAINNR removes redundancy at the level of the SCOP family, i.e. entries belonging to the same family will be non-redundant.

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.
None


9.0 DESCRIPTION

The inclusion of very similar sequences in certain analyses will introduce undesirable bias. For example, a family may possess 100 sequences in the sequence database, but 90 of these might be essentially the same sequence, e.g. very close relatives or mutations of a single sequence. Although 100 sequences are known, the family only contains 11 sequences that are essentially unique. For many methods it is desirable to use sets of sequences that are truly representative of the larger family. DOMAINNR reads a DCF file (domain classification file) and writes a DCF file with redundant domains removed from each node in the domain classification hierarchy, e.g. family, superfamily or class.


10.0 ALGORITHM

All permutations of pair-wise sequence alignments are calculated for each node (family etc) in turn using the EMBOSS implementation of the Needleman and Wunsch global alignment algorithm. Redundant sequences are removed in one of two modes as follows: (i) If a pair of proteins achieve greater than a threshold percentage sequence similarity (specified by the user) the shortest sequence is discarded. (ii) If a pair of proteins have a percentage sequence similarity that lies outside an acceptable range (specified by the user) the shortest sequence is discarded. The user must specify gap insertion and extension penalties and a residue substitution matrix for use in the alignments. % sequence similarity is calculated by using the EMBOSS function embAlignCalcSimilarity.


11.0 RELATED APPLICATIONS

See also

Program name Description
aaindexextract Extract amino acid property data from AAINDEX
allversusall Sequence similarity data from all-versus-all comparison
cathparse Generate DCF file from raw CATH files
cutgextract Extract codon usage tables from CUTG database
domainalign Generate alignments (DAF file) for nodes in a DCF file
domainer Generate domain CCF files from protein CCF files
domainrep Reorder DCF file to identify representative structures
domainseqs Add sequence records to a DCF file
domainsse Add secondary structure records to a DCF file
helixturnhelix Identify nucleic acid-binding motifs in protein sequences
hetparse Convert heterogen group dictionary to EMBL-like format
jaspextract Extract data from JASPAR
libgen Generate discriminating elements from alignments
matgen3d Generate a 3D-1D scoring matrix from CCF files
pdbparse Parse PDB files and writes protein CCF files
pdbplus Add accessibility and secondary structure to a CCF file
pdbtosp Convert swissprot:PDB codes file to EMBL-like format
pepcoil Predict coiled coil regions in protein sequences
printsextract Extract data from PRINTS database for use by pscan
prosextract Process the PROSITE motif database for use by patmatmotifs
rebaseextract Process the REBASE database for use by restriction enzyme applications
rocon Generate a hits file from comparing two DHF files
rocplot Perform ROC analysis on hits files
scopparse Generate DCF file from raw SCOP files
seqalign Extend alignments (DAF file) with sequences (DHF file)
seqfraggle Remove fragment sequences from DHF files
seqnr Remove redundancy from DHF files
seqsort Remove ambiguous classified sequences from DHF files
seqwords Generate DHF files from keyword search of UniProt
sites Generate residue-ligand CON files from CCF files
ssematch Search a DCF file for secondary structure matches
tfextract Process TRANSFAC transcription factor database for use by tfscan



12.0 DIAGNOSTIC ERROR MESSAGES

DOMAINNR generates a log file an excerpt of which is shown in Figure 1. The first two lines give the level in the SCOP or CATH hierarchy at which redundancy was removed (e.g. 'Families') and the value of the redundancy threshold. The file then contains a section for each node, e.g. each family. Each section contains a line with the record '//' immediately followed by the name of the node (family in this case), and two lines containing 'Retained' and 'Rejected' respectively. Domain identifier codes of domains that appear in output file are listed under 'Retained', while redundant domains are listed under 'Rejected'. Tthese will be saved in a second output file if the user has specified redundant domains to be retained. The text 'ERROR filename file read error' will be given when an error was encountered during a file read.

Figure 1 Summary of ROCPLOT output
Excerpt from DOMAINNR log file
Families are non-redundant
95% redundancy threshold
// Homeodomain
Retained
D2HDDA_
D1AKHA_
D1MNMC_
Rejected
D2HDDB_
D1ENH__
D3HDDA_
WARN  d3hdda_.pxyz not found
// Di-haem cytohrome c peroxidase
WARN  ds005__.pxyz not found
WARN  Empty family
// Nuclear receptor coactivator Src-1
Retained
D2PRGC_
Rejected



13.0 AUTHORS

Ranjeeva Ranasinghe

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