| Title |
Study of a structurally similar kappa opioid receptor agonist and antagonist pair by molecular dynamics simulations
|
|---|---|
| Published in |
Journal of Molecular Modeling, February 2010
|
| DOI | 10.1007/s00894-010-0678-8 |
| Pubmed ID | |
| Authors |
Michal Kolinski, Slawomir Filipek |
| Abstract |
Among the structurally similar guanidinonaltrindole (GNTI) compounds, 5'-GNTI is an antagonist while 6'-GNTI is an agonist of the kappaOR opioid receptor. To explore how a subtle alteration of the ligand structure influences the receptor activity, we investigated two concurrent processes: the final steps of ligand binding at the receptor binding site and the initial steps of receptor activation. To trace these early activation steps, the membranous part of the receptor was built on an inactive receptor template while the extracellular loops were built using the ab initio CABS method. We used the simulated annealing procedure for ligand docking and all-atom molecular dynamics simulations to determine the immediate changes in the structure of the ligand-receptor complex. The binding of an agonist, in contrast to an antagonist, induced the breakage of the "3-7 lock" between helices TM3 and TM7. We also observed an action of the extended rotamer toggle switch which suggests that those two switches are interdependent. |
Mendeley readers
The data shown below were compiled from readership statistics for 22 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Denmark | 1 | 5% |
| Czechia | 1 | 5% |
| Unknown | 20 | 91% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 7 | 32% |
| Student > Ph. D. Student | 3 | 14% |
| Student > Bachelor | 2 | 9% |
| Professor | 2 | 9% |
| Student > Master | 2 | 9% |
| Other | 4 | 18% |
| Unknown | 2 | 9% |
| Readers by discipline | Count | As % |
|---|---|---|
| Agricultural and Biological Sciences | 6 | 27% |
| Biochemistry, Genetics and Molecular Biology | 5 | 23% |
| Chemistry | 5 | 23% |
| Computer Science | 1 | 5% |
| Decision Sciences | 1 | 5% |
| Other | 1 | 5% |
| Unknown | 3 | 14% |
Attention Score in Context
This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 09 December 2010.
All research outputs
#20,187,333
of 22,703,044 outputs
Outputs from Journal of Molecular Modeling
#622
of 809 outputs
Outputs of similar age
#89,305
of 93,492 outputs
Outputs of similar age from Journal of Molecular Modeling
#5
of 5 outputs
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So far Altmetric has tracked 809 research outputs from this source. They receive a mean Attention Score of 2.7. This one is in the 1st percentile – i.e., 1% of its peers scored the same or lower than it.
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