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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)] (TpPh,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 ZnII ion is shown in purple).
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Puerta et al. (2003) studied this question.
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