IMAAAGINE: a webserver for searching hypothetical 3D amino acid side chain arrangements in the Protein Data Bank

Nucleic Acids Res. 2013 Jul;41(Web Server issue):W432-40. doi: 10.1093/nar/gkt431. Epub 2013 May 28.

Abstract

We describe a server that allows the interrogation of the Protein Data Bank for hypothetical 3D side chain patterns that are not limited to known patterns from existing 3D structures. A minimal side chain description allows a variety of side chain orientations to exist within the pattern, and generic side chain types such as acid, base and hydroxyl-containing can be additionally deployed in the search query. Moreover, only a subset of distances between the side chains need be specified. We illustrate these capabilities in case studies involving arginine stacks, serine-acid group arrangements and multiple catalytic triad-like configurations. The IMAAAGINE server can be accessed at http://mfrlab.org/grafss/imaaagine/.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acids / chemistry*
  • Arginine / chemistry
  • Catalytic Domain
  • Databases, Protein
  • Internet
  • Models, Molecular
  • Molecular Dynamics Simulation
  • Protein Conformation*
  • Serine / chemistry
  • Software*

Substances

  • Amino Acids
  • Serine
  • Arginine