Literature DB >> 17805947

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

Suqin Ci1, Tianrui Ren, Zhiguo Su.   

Abstract

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 GABAA receptor were investigated by means of docking studies. Based on an rmsd-tolerance of 1.0 angstroms, the docking of GABA to alpha1/beta2 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 alpha1/gamma2 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.

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Year:  2008        PMID： 17805947     DOI： 10.1007/s10930-007-9109-9

Source DB:  PubMed          Journal:  Protein J        ISSN： 1572-3887            Impact factor:   2.371


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