Structure and relative acidity for a model zinc finger

被引：12

作者：

Deerfield, DW

Pedersen, LG

机构：

[1] Pittsburgh Supercomp Ctr, Pittsburgh, PA 15213 USA

[2] Univ N Carolina, Dept Chem, Chapel Hill, NC USA

来源：

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1997年 / 419卷

基金：

美国国家卫生研究院;

关键词：

zinc; imidazole; hydrogen sulfide; zinc finger; quantum mechanics;

D O I：

10.1016/S0166-1280(97)00282-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have performed ab initio computations examining the structure and relative acidity for a model (Zn(II)-(H2S)(2)(Imidazole)(2)) for the zinc finger binding site. All possible deprotonated forms were studied. The lowest energy complex was a mono-deprotonated form (Zn(II)-(H2S)(HS-)(Imidazole)(2)). In addition, we found that a triply deprotonated form (Zn(II) -(H2S)(HS-)(deprotonated imidazole)(2)) rearranges to unique but not unexpected forms. (C) 1997 Elsevier Science B.V.

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收藏

页码：221 / 226

页数：6

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