A happy marriage: The combination of synthetic model chemistry with computational conformational analysis has revealed the binding of an inhibitor to a medically important metalloenzyme. [(TpPh,Me)Zn(mbt)] (Tp Ph,Me = hydrotris (3,5-phenylmethylpyrazolyl)borate, mbt = 2-methoxybenzenethiol) was used to template the conformation of a known inhibitor in the active site of the metalloenzyme, as shown by the green ligand inside the active site of the protein (the Zn11 ion is shown in purple).
|Number of pages||2|
|Journal||Angewandte Chemie - International Edition|
|Publication status||Published - 18 Aug 2003|
- Bioinorganic chemistry
- Computer chemistry
- Drug design
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CCDC 199598: Experimental Crystal Structure Determination
Puerta, D. T. (Contributor), Schames, J. R. (Contributor), Henchman, R. (Contributor), McCammon, J. A. (Contributor) & Cohen, S. M. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2004
DOI: 10.5517/cc6ppn6, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc6ppn6&sid=DataCite