From model complexes to metalloprotein inhibition: A synergistic approach to structure-based drug discovery

被引：29

作者：

Puerta, DT

Schames, JR

Henchman, RH

McCammon, JA

Cohen, SM

机构：

[1] Univ Calif San Diego, Howard Hughes Med Inst, Dept Chem & Biochem, La Jolla, CA 92093 USA

[2] Univ Calif San Diego, Dept Pharmacol, La Jolla, CA 92093 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2003年 / 42卷 / 32期

关键词：

bioinorganic chemistry; computer chemistry; drug design; metalloproteins; zinc;

D O I：

10.1002/anie.200351433

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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).

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收藏

页码：3772 / 3774

页数：3

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