E0006

Copper-binding Motifs: Structural and Theoretical Aspects. Amy Kaufman Katz, Jenny P. Glusker, and Charles W. Bock^*, The Institute for Cancer Research, Fox Chase Cancer Center, Philadelphia, PA 19111 and Philadelphia Univ., Philadelphia, PA 19144.

The Protein Databank (PDB) and the Cambridge Structural Database (CSD) were used to examine the coordination geometries of Cu(I), Cu(II), and Cu(III) binding sites. Of particular interest were those crystal structures containing two copper ions in close proximity to one another, both in proteins and small molecules. In addition we report the results of ab initio molecular orbital calculations that were performed on a variety of model Cu(I) and Cu(II) complexes [Cu(I/II)•X_nY_m(X, Y= NH₃, SH₂); n+m=4;n=0 to 4] to provide data on the structural and energetic changes that occur in isolated complexes when the oxidation number of the copper is changed00 while the coordination number is conserved.

This work is supported by Grants CA-10925 and CA-06927 from the National Institutes of Health, U. S. Public Health Service.