Abstract：
:The σ1 receptor is an integral membrane protein that shares no homology with other receptor systems, has no unequivocally identified natural ligands, but appears to play critical roles in a wide variety of cell functions. While the number of reports of the possible functions of the σ1 receptor is increasing, almost no information about the three-dimensional structure of the receptor and/or possible modes of interaction of the σ1 protein with its ligands have been described. Here we performed an in vitro/in silico investigation to analyze the molecular interactions of the σ1 receptor with its prototypical agonist (+)-pentazocine. Accordingly, 23 mutant σ1 isoforms were generated, and their interactions with (+)-pentazocine were determined experimentally. All direct and/or indirect effects exerted by the mutant residues on the receptor-agonist interactions were reproduced and rationalized in silico, thus shining new light on the three-dimensional structure of the σ1 receptor and its ligand binding site.
journal_name
Biochemistryjournal_title
Biochemistryauthors
Brune S,Schepmann D,Klempnauer KH,Marson D,Dal Col V,Laurini E,Fermeglia M,Wünsch B,Pricl Sdoi
10.1021/bi401575gsubject
Has Abstractpub_date
2014-05-13 00:00:00pages
2993-3003issue
18eissn
0006-2960issn
1520-4995journal_volume
53pub_type
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