GIRAF is currently under development.
GIRAF is a similarity search service for ligand binding sites available at /giraf/. For a given PDB ID or uploaded PDB file, GIRAF searches for known ligand binding sites in the PDB that are similar to substructures of the query.
There are two ways to provide your query structure, by either
Optionally, you can specify chain IDs so that the search is performed only for the specified chains. The default isallwhich means all the protein chains (longer than 25 amino acid residues) are treated. The chain IDs must be those that appear in PDB-format files (i.e., auth_asym_id of mmCIF or PDBML). When specifying multiple chain IDs, they must be separated by comma (no space).
You can input an email address to which a notification of the GIRAF search result will be sent.
After specifying a query and clicking the submit button, you will find the result page, which will contain no results yet. Usually, search results will be available in 10-30 minutes, but large query proteins may take longer. If you have specified your email address, an email will be sent when the search is completed. Otherwise, you should bookmark the result page so that you can refer to it later.
When a GIRAF search is completed, the result page will show a table of significant hits. The result page will be deleted after one week.
The table contains the following columns:
The rank of a hit in terms of the normalized GIRAF score ( score ).
The PDB ID of the hit.
The link to an alignment page with structure superposition.
The link to the summary page of the corresponding structural motif. The structural motifs are those described in Kinjo and Nakamura (to appear in Structure ).
PDB chemical component ID except for polymeric molecules such as polypeptide (less than 25 amino acid residues), DNA (polydeoxyribonucleotide), RNA (polyribonucleotide), or sugar. They are linked to the PDBe (formerly MSD) MSDChem database (except for polymeric molecules).
Description of the PDB entry.
Normalized GIRAF score. This is a raw GIRAF score multiplied by the squared inverse document frequency (IDF) of the template binding site.
The probability of finding the hit by chance.
The root-mean-square deviation of the aligned atoms.
The number of aligned atom pairs.
You may sort the results according to score, P-value, PDB ID, ligand (chemical component ID), RMSD, and Nali by selecting these keys from the menu bar and clicking the submitbutton.
By default, the result page only shows the representative ligand binding sites. If you want to look at all the hits, you may check the all hits button and click the submitbutton.
The result page is an XML file containing the list of matching ligand binding sites. Thus, if you are familiar with XML processing, you can save the results into a file, parse it with your own program, and use them for your further study. Alternatively, you can convert the result page into an HTML format which can be saved on you computer.
By following the show link in the align column of the result page, you may visually examine the ligand binding sites and the ligand superposed onto the query structure, using a jV applet. The atom-atom correspondence between the query and the template ligand binding site (i.e., the structural alignment) is also shown as a table.
The alignment page is a superset of the PDBML-extatom format. Therefore, you can save the alignment page as an XML file on your computer, and use jV for closer examination of the superposition. Note, however, that the alignment page contains only the transformed ligand binding site so that you should load your query structure separately in addition to the alignment page to see the actual superposition.