Abstract:
BACKGROUND:Many of solved tertiary structures of unknown functions do not have global sequence and structural similarities to proteins of known function. Often functional clues of unknown proteins can be obtained by predicting small ligand molecules that bind to the proteins. METHODS:In our previous work, we have developed an alignment free local surface-based pocket comparison method, named Patch-Surfer, which predicts ligand molecules that are likely to bind to a protein of interest. Given a query pocket in a protein, Patch-Surfer searches a database of known pockets and finds similar ones to the query. Here, we have extended the database of ligand binding pockets for Patch-Surfer to cover diverse types of binding ligands. RESULTS AND CONCLUSION:We selected 9393 representative pockets with 2707 different ligand types from the Protein Data Bank. We tested Patch-Surfer on the extended pocket database to predict binding ligand of 75 non-homologous proteins that bind one of seven different ligands. Patch-Surfer achieved the average enrichment factor at 0.1 percent of over 20.0. The results did not depend on the sequence similarity of the query protein to proteins in the database, indicating that Patch-Surfer can identify correct pockets even in the absence of known homologous structures in the database.
journal_name
BMC Bioinformaticsjournal_title
BMC bioinformaticsauthors
Sael L,Kihara Ddoi
10.1186/1471-2105-13-S2-S7subject
Has Abstractpub_date
2012-03-13 00:00:00pages
S7issn
1471-2105pii
1471-2105-13-S2-S7journal_volume
13 Suppl 2pub_type
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