Interactions between these odorants and receptors in the ligand-binding site
will be modelled by studying complexes formed between odorants and mimics of amino acid residues.
and can be inhibited by phosphocholine, indicating that the single promiscuous ligand-binding site
on the B face can accommodate diverse structural groups.
METHODS: We performed computational modeling to determine interaction energies between the ligand and the AR ligand-binding site, and measured in vitro competitive binding assays for AR by polarization fluorometry analysis.
We determined the interaction energies between the ligand and the AR ligand-binding site using the Molecular Operating Environment (MOE) program (Chemical Computing Croup, Koln, Germany).
Lipocalins have a conserved folding pattern consisting of antiparallel [beta]-strands that form a [beta]-barrel with a distinct ligand-binding site
According to her, the PFSC is able to effectively screen protein 3D structure database, probe new indications, explore potential side effects, and help better understanding drug and disease mechanisms on a molecular level and quantitative assessment for ligand-binding site
to assist drug design.
1]R structures revealed two completely distinct ligand-binding sites
1]R structures reveal two completely distinct ligand-binding sites
In the review, the authors discuss how the recent availability of X-ray structures of GPCRs in multiple pharmacologically relevant and ligand-bound conformations, and the subsequent computational analyses of the ligand-binding sites
in these conformations, provide a new way to assess the druggability of GPCRs.
This type of response would be expected if hER possesses multiple ligand-binding sites
displaying cooperative behavior as has been reported (14,16).