Investigating the putative binding-mode of GABA and diazepam within GABAA receptor using molecular modeling

被引：18

作者：

Ci, Suqin ^{[1
,2
]}

Ren, Tianrui ^{[1
]}

Su, Zhiguo ^{[1
]}

机构：

[1] Chinese Acad Sci, Natl Key Lab Biochem Engn, Inst Proc Engn, Beijing 100080, Peoples R China

[2] Grad Univ, Chinese Acad Sci, Beijing 100049, Peoples R China

来源：

PROTEIN JOURNAL | 2008年 / 27卷 / 02期

基金：

中国国家自然科学基金;

关键词：

GABA(A) receptor; GABA; diazepam; homology modeling; docking study;

D O I：

10.1007/s10930-007-9109-9

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The three-dimensional structure of the GABA(A) receptor that included the ligand/agonist binding site was constructed and validated by using molecular modeling technology. Moreover, the putative binding-mode of GABA and diazepam with GABA(A) receptor were investigated by means of docking studies. Based on an rmsd-tolerance of 1.0 angstrom, the docking of GABA to alpha 1/beta 2 interface resulted in three multi-member conformational clusters and model 2 was supported by homologous sequence alignment data and experimental evidence. On the other hand, the docking of diazepam to alpha 1/gamma 2 interface revealed five multi-member conformational clusters in the binding site and model 1 seemed to represent the correct orientation of diazepam in the binding site.

引用

页码：71 / 78

页数：8

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