Structural Bioinformatics Study of the Structural Basis of Substrate Specificity of Purine Nucleoside Phosphorylase from Thermus thermophilus

被引：0

作者：

Garipov, I. F. ^{[1
]}

Timofeev, V. I. ^{[1
,2
]}

Zayats, E. A. ^{[3
]}

Abramchik, Yu. A. ^{[3
]}

Kostromina, M. A. ^{[3
]}

Konstantinova, I. D. ^{[3
]}

Esipov, R. S. ^{[3
]}

机构：

[1] Russian Acad Sci, Shubnikov Inst Crystallog Fed Sci Res Ctr Crystall, Moscow 119333, Russia

[2] Natl Res Ctr Kurchatov Inst, Moscow 123182, Russia

[3] Russian Acad Sci, Shemyakin Ovchinnikov Inst Bioorgan Chem, Moscow 117997, Russia

来源：

CRYSTALLOGRAPHY REPORTS | 2023年 / 68卷 / 02期

基金：

俄罗斯科学基金会;

关键词：

MOLECULAR-DYNAMICS; TRENDS; AMBER;

D O I：

10.1134/S1063774523010108

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Molecular dynamics simulations were performed for wild-type purine nucleoside phosphorylase in complexes with two substrates (adenosine and guanosine). The MD simulations were also performed for the mutant form of the enzyme with the same substrates. The free energy changes upon the formation of the complexes were evaluated from the molecular dynamics trajectories by the MM-GBSA method.

引用

页码：280 / 287

页数：8

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