Super: a web server to rapidly screen superposable oligopeptide fragments from the protein data bank

Nucleic Acids Res. 2012 Jul;40(Web Server issue):W334-9. doi: 10.1093/nar/gks436. Epub 2012 May 25.

Abstract

Searching for well-fitting 3D oligopeptide fragments within a large collection of protein structures is an important task central to many analyses involving protein structures. This article reports a new web server, Super, dedicated to the task of rapidly screening the protein data bank (PDB) to identify all fragments that superpose with a query under a prespecified threshold of root-mean-square deviation (RMSD). Super relies on efficiently computing a mathematical bound on the commonly used structural similarity measure, RMSD of superposition. This allows the server to filter out a large proportion of fragments that are unrelated to the query; >99% of the total number of fragments in some cases. For a typical query, Super scans the current PDB containing over 80,500 structures (with ∼40 million potential oligopeptide fragments to match) in under a minute. Super web server is freely accessible from: http://lcb.infotech.monash.edu.au/super.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Databases, Protein
  • Internet
  • Oligopeptides / chemistry*
  • Peptide Fragments / chemistry
  • Software*
  • User-Computer Interface

Substances

  • Oligopeptides
  • Peptide Fragments