Detection of trans-cis flips and peptide-plane flips in protein structures

Acta Crystallogr D Biol Crystallogr. 2015 Aug;71(Pt 8):1604-14. doi: 10.1107/S1399004715008263. Epub 2015 Jul 28.

Abstract

A coordinate-based method is presented to detect peptide bonds that need correction either by a peptide-plane flip or by a trans-cis inversion of the peptide bond. When applied to the whole Protein Data Bank, the method predicts 4617 trans-cis flips and many thousands of hitherto unknown peptide-plane flips. A few examples are highlighted for which a correction of the peptide-plane geometry leads to a correction of the understanding of the structure-function relation. All data, including 1088 manually validated cases, are freely available and the method is available from a web server, a web-service interface and through WHAT_CHECK.

Keywords: cis peptide bond; peptide conformation; structure correction; structure validation.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Crystallography, X-Ray
  • Databases, Protein
  • Humans
  • IMP Dehydrogenase / chemistry
  • Models, Molecular
  • Peptides / chemistry*
  • Protein Conformation
  • Proteins / chemistry*
  • rab4 GTP-Binding Proteins / chemistry

Substances

  • Peptides
  • Proteins
  • IMP Dehydrogenase
  • IMPDH2 protein, human
  • rab4 GTP-Binding Proteins