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Copper‐Binding Motifs: Structural and Theoretical Aspects
Author(s) -
Kaufman Katz Amy,
ShimoniLivny Liat,
Navon Oshrit,
Navon Nadav,
Bock Charles W.,
Glusker Jenny P.
Publication year - 2003
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.200390120
Subject(s) - chemistry , crystallography , copper , ab initio , ion , crystal structure , protein data bank , computational chemistry , protein structure , organic chemistry , biochemistry
In this paper, we report the results of a study involving the coordination geometries of Cu I , Cu II , and Cu III crystal structures in the Cambridge Structural Database , and on Cu binding sites in proteins taken from the Protein Data Bank. The motifs used to bind two bridged Cu ions are also described. In addition, we report the results of ab initio molecular‐orbital calculations performed on a variety of model Cu I /Cu II complexes (Cu I /Cu II ⋅X n Y m (X, Y=NH 3 , SH 2 ); n + m =4; n =0–4) to provide data on the structural and energetic changes that occur in isolated complexes when the oxidation state of the Cu ion is changed from II to I while the coordination number is conserved. The use of such simple ligands in these calculations eliminates constraints on the geometric changes that may be imposed by more‐complicated ligands.