Automated Prediction of CASP-5 Structures Using the Robetta Server

Dylan Chivian, David E. Kim, Lars Malmström, Philip Bradley, Timothy Robertson, Paul Murphy, Charles E M Strauss, Richard Bonneau, Carol A. Rohl, David Baker

Research output: Contribution to journalArticle

Abstract

Robetta is a fully automated protein structure prediction server that uses the Rosetta fragment-insertion method. It combines template-based and de novo structure prediction methods in an attempt to produce high quality models that cover every residue of a submitted sequence. The first step in the procedure is the automatic detection of the locations of domains and selection of the appropriate modeling protocol for each domain. For domains matched to a homolog with an experimentally characterized structure by PSI-BLAST or Pcons2, Robetta uses a new alignment method, called K*Sync, to align the query sequence onto the parent structure. It then models the variable regions by allowing them to explore conformational space with fragments in fashion similar to the de novo protocol, but in the context of the template. When no structural homolog is available, domains are modeled with the Rosetta de novo protocol, which allows the full length of the domain to explore conformational space via fragment-insertion, producing a large decoy ensemble from which the final models are selected. The Robetta server produced quite reasonable predictions for targets in the recent CASP-5 and CAFASP-3 experiments, some of which were at the level of the best human predictions.

Original languageEnglish (US)
Pages (from-to)524-533
Number of pages10
JournalProteins: Structure, Function and Genetics
Volume53
Issue numberSUPPL. 6
DOIs
StatePublished - 2003

Keywords

  • Automated protein structure prediction server
  • CAFASP
  • CASP
  • Comparative modeling
  • Domain parsing
  • Fragment assembly
  • Fragment insertion
  • Homology modeling
  • Rosetta
  • Sequence alignment
  • Template-based modeling
  • ab initio modeling
  • de novo modeling

ASJC Scopus subject areas

  • Structural Biology
  • Biochemistry
  • Molecular Biology

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  • Cite this

    Chivian, D., Kim, D. E., Malmström, L., Bradley, P., Robertson, T., Murphy, P., Strauss, C. E. M., Bonneau, R., Rohl, C. A., & Baker, D. (2003). Automated Prediction of CASP-5 Structures Using the Robetta Server. Proteins: Structure, Function and Genetics, 53(SUPPL. 6), 524-533. https://doi.org/10.1002/prot.10529