Comparison of the structures of the metal-thiolate binding site in Zn(II)-, Cd(II)-, and Hg(II)-metallothioneins using molecular modeling techniques

Journal of Biomolecular Structure & Dynamics
D A Fowle, Martin J Stillman

Abstract

The first fully energy-minimized structures for a series of structurally related metal complexes of the important mammalian metal binding protein metallothionein are described. The structures were calculated based on structural information obtained from existing spectroscopic and crystallographic data, and minimized using molecular mechanics (MM2) techniques. A two domain structure, with stoichiometries of M(II)3-(Scys)9 and M(II)4-(Scys)11 where M = zinc(II), cadmium(II), and mercury(II), was assembled and minimized. The resultant three-dimensional structure closely resembled that of rat liver Cd5Zn2-MT 1 obtained by analysis of x-ray diffraction data [A. H. Robbins, D.E. McRee, M. Williamson, S. A. Collett, N. H. Xuong, W. F. Furey, B. C. Wang and C. D. Stout, J. Mol. Biol. 221, 1269-1293 (1991)]. Minimized structures for Zn7-MT, Cd7-MT, and Hg7-MT are reported. Deep crevices that expose the metal-thiolate clusters are seen in each structure. However, for the mercury-containing protein, much of the mercury-thiolate structure is visible and it is proposed that this provides access for extensive interaction between solvent water molecules and the mercury(II), resulting in the observed distortion away from tetrahedral geometry f...Continue Reading

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Citations

Mar 30, 2005·Toxicology Letters·John H BeattieHeather M Wallace
Jul 21, 2012·Journal of Biomolecular Structure & Dynamics·Jae-Kwan Kim, Deok-Soo Kim
Jun 5, 2016·Journal of Trace Elements in Medicine and Biology : Organ of the Society for Minerals and Trace Elements (GMS)·Tomasz KleszczewskiBeata Modzelewska
Oct 22, 2013·Biochemical and Biophysical Research Communications·Gordon W Irvine, Martin J Stillman
Mar 26, 2013·Biochemical and Biophysical Research Communications·Gordon W IrvineMartin J Stillman
Jan 13, 2016·Journal of Cellular Biochemistry·Muhammad Tariq ZahidAbdul Rauf Shakoori
Nov 24, 2004·Biochemical and Biophysical Research Communications·Kelly E Rigby, Martin J Stillman
Nov 14, 2006·The International Journal of Biochemistry & Cell Biology·Roger K StankovicMilena Penkowa
Apr 28, 2004·Biochemical and Biophysical Research Communications·Maria T Salgado, Martin J Stillman
Feb 13, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Judith S SchellerMartin J Stillman
Oct 3, 1999·The Journal of Biological Chemistry·H SunP J Sadler
Feb 13, 2001·The Journal of Peptide Research : Official Journal of the American Peptide Society·R I Boysen, M T Hearn
Oct 5, 2006·Experimental Biology and Medicine·Kelly E Rigby DuncanMartin J Stillman

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