PREDICTION OF THE HISTIDINE-95 PKA PERTURBATION IN TRIOSEPHOSPHATE ISOMERASE USING AN ELECTROSTATICALLY TRAINED NEURAL NETWORK (SONNIC)

被引：3

作者：

BROUGHTON, HB ^{[1
]}

GREEN, SM ^{[1
]}

RZEPA, HS ^{[1
]}

机构：

[1] UNIV LONDON IMPERIAL COLL SCI TECHNOL & MED,DEPT CHEM,LONDON SW7 2AY,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1992年 / 17期

关键词：

D O I：

10.1039/c39920001178

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A back propagation neural-network trained with AM1 SCF-MO derived molecular electrostatic potentials (MEPs) for a set of 30 substituted imidazoles of known ionisation constant can be used to predict the pK(a) of imidazole under the influence of the alpha-helix dipole found for histidine-95 in triosephosphate isomerase; the results agree quantitatively with experimental evidence that this residue has an anomalous value such that its catalytic nature is unconventional.

引用

页码：1178 / 1180

页数：3

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