title: Is the bond-valence method able to identify metal atoms in protein structures?
abstract: 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).
authors.affiliation: UCLA-DOE Laboratory of Structural Biology and Molecular Medicine, 205 MBI, Box 95157, Los Angeles, CA 90095-1570, USA. peterm@mbi.ucla.edu
authors.forename: Peter
authors.initials: P
authors.lastname: Müller
authors.forename: Sinje
authors.initials: S
authors.lastname: Köpke
authors.forename: George M
authors.initials: GM
authors.lastname: Sheldrick
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D002118:Calcium / Q000737:chemistry / Q000378:metabolism; D008667:Metalloproteins / Q000737:chemistry* / Q000378:metabolism; D008670:Metals / Q000737:chemistry* / Q000378:metabolism; D008956:Models, Chemical; D012680:Sensitivity and Specificity; D016008:Statistical Distributions
chemical_list: D008667:Metalloproteins; D008670:Metals; D002118:Calcium