PoSSuM: a database of similar protein-ligand binding and putative pockets.

Abstract:

:Numerous potential ligand-binding sites are available today, along with hundreds of thousands of known binding sites observed in the PDB. Exhaustive similarity search for such vastly numerous binding site pairs is useful to predict protein functions and to enable rapid screening of target proteins for drug design. Existing databases of ligand-binding sites offer databases of limited scale. For example, SitesBase covers only ~33,000 known binding sites. Inferring protein function and drug discovery purposes, however, demands a much more comprehensive database including known and putative-binding sites. Using a novel algorithm, we conducted a large-scale all-pairs similarity search for 1.8 million known and potential binding sites in the PDB, and discovered over 14 million similar pairs of binding sites. Here, we present the results as a relational database Pocket Similarity Search using Multiple-sketches (PoSSuM) including all the discovered pairs with annotations of various types. PoSSuM enables rapid exploration of similar binding sites among structures with different global folds as well as similar ones. Moreover, PoSSuM is useful for predicting the binding ligand for unbound structures, which provides important clues for characterizing protein structures with unclear functions. The PoSSuM database is freely available at http://possum.cbrc.jp/PoSSuM/.

journal_name

Nucleic Acids Res

journal_title

Nucleic acids research

authors

Ito J,Tabei Y,Shimizu K,Tsuda K,Tomii K

doi

10.1093/nar/gkr1130

subject

Has Abstract

pub_date

2012-01-01 00:00:00

pages

D541-8

issue

Database issue

eissn

0305-1048

issn

1362-4962

pii

gkr1130

journal_volume

40

pub_type

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