Toward an atomistic model for predicting transcription-factor binding sites

Robert G. Endres, Thomas C. Schulthess, Ned S. Wingreen

Research output: Contribution to journalArticlepeer-review

35 Scopus citations


Identifying the specific DNA-binding sites of transcription-factor proteins is essential to understanding the regulation of gene expression in the cell. Bioinformatics approaches are fast compared to experiments, but require prior knowledge of multiple binding sites for each protein. Here, we present an atomistic force-field method to predict binding sites based only on the X-ray structure of a related bound complex. Specific flexible contacts between the protein and DNA are modeled by a library of amino acid side-chain retainers. Using the example of the mouse transcription factor, Zif268, a well-studied zinc-finger protein, we show that the protein sequence alone, without the detailed experimental structure, gives a strong bias toward the consensus binding site.

Original languageEnglish (US)
Pages (from-to)262-268
Number of pages7
JournalProteins: Structure, Function and Genetics
Issue number2
StatePublished - Nov 1 2004

All Science Journal Classification (ASJC) codes

  • Molecular Biology
  • Structural Biology
  • Biochemistry


  • Binding-site prediction
  • Dead-end elimination algorithm
  • Gene regulation
  • Protein-DNA interaction
  • Transcription-factor binding sites


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