Abstract：
:The channel blocker picrotoxinin has been studied with GABAA-ρ1 and GABAA-ρ2 homology models based on the GluCl crystal structure. Picrotoxinin is tenfold more potent for GABAA-ρ2 than for GABAA-ρ1 homomeric channels. This intra-subunit selectivity arises from the unconserved residues at the 2' sites, which are the essential molecular basis for both the binding and potency of picrotoxinin. The serine residues at the 2' positions of the ρ2 channel are predicted to form multiple hydrogen bonds and hydrophobic interactions with picrotoxinin, whereas the proline residues in the 2' positions of ρ1 channels are predicted to form only hydrophobic contacts with picrotoxinin. However, although the studied ρ1 P2'G, A, and V models form no hydrogen bonds with picrotoxinin, they may participate in several hydrophobic interactions, and the ligand may have distinctive binding modes with GABAA-ρ mutant channels. Picrotoxinin has a lower Emodel value with ρ2 than ρ1 homomeric models (-47Kcal/mol and -36Kcal/mol, respectively), suggesting that picrotoxin blocks the pores of the ρ2 channels more effectively.
journal_name
Comput Biol Chemjournal_title
Computational biology and chemistryauthors
Naffaa MM,Samad Adoi
10.1016/j.compbiolchem.2016.07.003subject
Has Abstractpub_date
2016-10-01 00:00:00pages
202-209eissn
1476-9271issn
1476-928Xpii
S1476-9271(16)30040-8journal_volume
64pub_type
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