AutoSite

AutoSite is a software tool for quickly and accurately identifying ligand-binding sites in protein structures. It uses clusters of 3D points called fills to identify hydrophobic and hydrogen bond donor/acceptor sites in the protein structure, as well as feature points to predict pseudo ligand positions. It has been shown to have higher accuracy than other leading methods, and produces better quality fills better matching the shape and properties of the ligand atoms. It can identify 79% of hydrophobic ligand atoms, 81% of hydrogen acceptor atoms, and 62% of hydrogen donor atoms, as well as 81.2% of water molecules mediating interactions between ligand and receptor.

Topic

Protein binding sites;Protein sites, features and motifs

Detail

  • Operation: Protein binding site prediction

  • Software interface: Command-line user interface

  • Language: Python

  • License: -

  • Cost: Free

  • Version name: -

  • Credit: The National Institute of Health.

  • Input: -

  • Output: -

  • Contact: Michel F. Sanner sanner@scripps.edu

  • Collection: -

  • Maturity: -

Publications

  • AutoSite: an automated approach for pseudo-ligands prediction-from ligand-binding sites identification to predicting key ligand atoms.
  • Ravindranath PA and Sanner MF. AutoSite: an automated approach for pseudo-ligands prediction-from ligand-binding sites identification to predicting key ligand atoms. AutoSite: an automated approach for pseudo-ligands prediction-from ligand-binding sites identification to predicting key ligand atoms. 2016; 32:3142-3149. doi: 10.1093/bioinformatics/btw367
  • https://doi.org/10.1093/BIOINFORMATICS/BTW367
  • PMID: 27354702
  • PMC: PMC5048065

Download and documentation

    Currently not available or not maintained.

< Back to DB search