3D-Shape Analysis of the HIV-1 Protease Ligand Binding Site

被引：0

作者：

Kumar, Sunil ^{[1
]}

Garg, Rajni ^{[2
,3
]}

Alla, Srinivas R. ^{[1
]}

Zhang, Xiaoyu ^{[4
]}

Jalahalli, Vivek K. ^{[1
]}

机构：

[1] San Diego State Univ, Dept Elect & Comp Engn, San Diego, CA 92182 USA

[2] San Diego State Univ, Computat Sci Res Ctr, San Diego, CA 92182 USA

[3] Calif State Univ, Dept Chem & Biochem, San Marino, CA 92096 USA

[4] Calif State Univ, Dept Comp Sci, San Marino, CA 92096 USA

来源：

2008 IEEE SYMPOSIUM ON COMPUTATIONAL INTELLIGENCE IN BIOINFORMATICS AND COMPUTATIONAL BIOLOGY | 2008年

关键词：

D O I：

暂无

中图分类号：

TP18 [人工智能理论];

学科分类号：

081104 ; 0812 ; 0835 ; 1405 ;

摘要：

Using a shape analysis technique, a dataset of 83 (20 wild-type and 63 mutated) HIV-1 protease crystal structures is analyzed for the shape changes in their binding pockets. The structures were reported with different bound inhibitors (ligands) and consist of a variety of mutations. Several geometrical and topological attributes based on the volumetric shape function and few other additional properties like electrostatic potential function were calculated. A cluster analysis was performed using these calculated attributes to investigate the effect of mutations or ligand on the shape change of the binding pocket of HIV protease.

引用

页码：170 / +

页数：3

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