P-KAPPA-A OF ZINC-BOUND WATER AND NUCLEOPHILICITY OF HYDROXO-CONTAINING SPECIES - ABINITIO CALCULATIONS ON MODELS FOR ZINC ENZYMES

被引：116

作者：

BERTINI, I

LUCHINAT, C

ROSI, M

SGAMELLOTTI, A

TARANTELLI, F

机构：

[1] UNIV PERUGIA,DEPT CHEM,I-06100 PERUGIA,ITALY

[2] UNIV BOLOGNA,INST AGR CHEM,I-40127 BOLOGNA,ITALY

来源：

INORGANIC CHEMISTRY | 1990年 / 29卷 / 08期

关键词：

D O I：

10.1021/ic00333a004

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Ab initio Hartree-Fock calculations have been performed on a series of zinc complexes containing a coordinated water molecule in order to understand the factors governing the pATaof the coordinated water and the nucleophilicity of the Zn-OH and Zn-OH2groups. The systems investigated include Zn(NH3)nOH22+(n = 3-5), Zn(NH3)2(OCOH)OH2+, Zn(NH3)2(SCH3)OH2+, Zn-(NH3)(SCH3)2OH2, and their deprotonated partners. The order of nucleophilicity for the various compounds is presented, as well as the order of acidity of the aqua complexes. The latter order is compared with the values found in metalloproteins. © 1990, American Chemical Society. All rights reserved.

引用

页码：1460 / 1463

页数：4

共 33 条

[1] KINETICS OF CARBOXYPEPTIDASE-A - PH AND TEMPERATURE DEPENDENCE OF TRIPEPTIDE HYDROLYSIS [J].