Is the bond-valence method able to identify metal atoms in protein structures?

Acta Crystallogr D Biol Crystallogr. 2003 Jan;59(Pt 1):32-7. doi: 10.1107/s0907444902018000. Epub 2002 Dec 19.


The proper assignment of metal ions in X-ray structures of proteins is not always easy, but in many cases this knowledge can be important, e.g. for an understanding of enzyme mechanism. In this publication, the bond-valence approach is assessed critically. A simplified version, the calcium bond-valence sum (CBVS), is proposed for the convenient analysis of the geometric environment of potential sites with a view to metal-ion assignment. The bond-valence approach is found to be more reliable for structures determined from high-resolution data (1.5 A or better).

MeSH terms

  • Algorithms
  • Binding Sites
  • Calcium / chemistry
  • Calcium / metabolism
  • Metalloproteins / chemistry*
  • Metalloproteins / metabolism
  • Metals / chemistry*
  • Metals / metabolism
  • Models, Chemical
  • Sensitivity and Specificity
  • Statistical Distributions


  • Metalloproteins
  • Metals
  • Calcium