3D Homology Model of Sigma1 Receptor
3D Homology Model of Sigma1 Receptor
This chapter presents the three-dimensional (3D) model of the Sigma1 receptor protein as obtained from homology modeling techniques. We show the applicability of this structure to docking-based virtual screening and discuss combined in silico/in vitro mutagenesis studies performed to validate the structural features of the Sigma1 receptor model and to qualify/quantify the prominent role of specific amino acid residues in ligand binding. The validation of the virtual 3D Sigma1 receptor model and its reliable applicability to docking-based virtual screening is of significance for rational ligand design, even in light of the recently reported crystal structure for the Sigma1 receptor.
Models, Molecular, In vivo mutagenesi, Homology modeling; In silico mutagenesis; In vivo mutagenesis; MM/PBSA; Model validation, Protein Conformation, Model validation, Homology modeling, Ligands, In silico mutagenesi, Structure-Activity Relationship, Sigma-1 Receptor, MM/PBSA, Mutation, Mutagenesis, Site-Directed, Animals, Humans, Receptors, sigma, Nuclear Magnetic Resonance, Biomolecular, Protein Binding, Signal Transduction
Models, Molecular, In vivo mutagenesi, Homology modeling; In silico mutagenesis; In vivo mutagenesis; MM/PBSA; Model validation, Protein Conformation, Model validation, Homology modeling, Ligands, In silico mutagenesi, Structure-Activity Relationship, Sigma-1 Receptor, MM/PBSA, Mutation, Mutagenesis, Site-Directed, Animals, Humans, Receptors, sigma, Nuclear Magnetic Resonance, Biomolecular, Protein Binding, Signal Transduction
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