Pattern recognition and self-correcting distance geometry calculations applied to myohemerythrin

G. Hänggi, W. Braun

Research output: Contribution to journalArticle

31 Scopus citations

Abstract

A topological list, consisting of segments of regular secondary structures and a list of buried and solvent accessible residues, is automatically predicted from multiple aligned sequences in a protein family. This topological list is translated into geometric constraints for distance geometry calculation in torsion angle space. A new self-correcting distance geometry method detects and eliminates false distance constraints. In an application to the four-helix bundle protein, myohem-erythrin, the right-handed global fold was correctly reproduced with a root-mean-square deviation of 2.6 Å, when the topological list was derived from the X-ray structure. A predicted topological list, coupled with constraints from the residues in the active site of myohemerythrin, predicted the correct fold with a root-mean-square deviation of 4 Å for backbone atoms.

Original languageEnglish (US)
Pages (from-to)147-153
Number of pages7
JournalFEBS Letters
Volume344
Issue number2-3
DOIs
StatePublished - May 16 1994

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Keywords

  • Distance geometry
  • Helix bundle
  • Multiple sequence alignment
  • Pattern recognition
  • Tertiary structure prediction

ASJC Scopus subject areas

  • Biophysics
  • Structural Biology
  • Biochemistry
  • Molecular Biology
  • Genetics
  • Cell Biology

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