ArticleScientific reports2016
Molecular switches of the κ opioid receptor triggered by 6'-GNTI and 5'-GNTI.
Article in Scientific reports, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 20 citations in OpenAlex.
- Mechanistic Insights into G Protein-Biased κ-Opioid Receptor Signaling Using Dual-Charged Naltrexamine Amides.Journal of medicinal chemistry · 2026Article
- Computational Methods for Understanding the Selectivity and Signal Transduction Mechanism of Aminomethyl Tetrahydronaphthalene to Opioid Receptors.Molecules (Basel, Switzerland) · 2022Article
- Structural Characterization of KOR Inactive and Active States for 3D Pharmacology and Drug Discovery.Handbook of experimental pharmacology · 2022Review
- The Use of Computational Approaches in the Discovery and Mechanism Study of Opioid Analgesics.Frontiers in chemistry · 2020Review
- Dynamical important residue network (DIRN): network inference via conformational change.Bioinformatics (Oxford, England) · 2019Article
- Insights From Molecular Dynamics Simulations of a Number of G-Protein Coupled Receptor Targets for the Treatment of Pain and Opioid Use Disorders.Frontiers in molecular neuroscience · 2019Review
- Insights into the function of opioid receptors from molecular dynamics simulations of available crystal structures.British journal of pharmacology · 2018Review
- Computational insights into the G-protein-biased activation and inactivation mechanisms of the μ opioid receptor.Acta pharmacologica Sinica · 2018Article
- Allosteric inhibitor remotely modulates the conformation of the orthestric pockets in mutant IDH2/R140Q.Scientific reports · 2017Article
- Allosteric modulation model of the mu opioid receptor by herkinorin, a potent not alkaloidal agonist.Journal of computer-aided molecular design · 2017Article
- Toward Understanding the Structural Basis of Partial Agonism at the Dopamine DJournal of medicinal chemistry · 2017Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The κ opioid receptor (κOR) is a member of G-protein-coupled receptors, and is considered as a promising drug target for treating neurological diseases. κOR selective 6'-GNTI was proved to be a G-protein biased agonist, whereas 5'-GNTI acts as an antagonist. To investigate the molecular mechanism of how these two ligands induce different behaviors of the receptor, we built two systems containing the 5'-GNTI-κOR complex and the 6'-GNTI-κOR complex, respectively, and performed molecular dynamics simulations of the two systems. We observe that transmembrane (TM) helix 6 of the κOR rotates about 4.6(o) on average in the κOR-6'-GNTI complex. Detailed analyses of the simulation results indicate that E297(6.58) and I294(6.55) play crucial roles in the rotation of TM6. In the simulation of the κOR-5'-GNTI system, it is revealed that 5'-GNTI can stabilize TM6 in the inactive state form. In addition, the kink of TM7 is stabilized by a hydrogen bond between S324(7.47) and the residue V69(1.42) on TM1.
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