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  • 1
    Electronic Resource
    Electronic Resource
    A basic molecular model for the H2 histamine receptor. Part 1 (1996)
    Springer
    Molecular engineering 6 (1996), S. 297-306 
    Details
    ISSN: 1572-8951
    Keywords: H2 receptor ; histamine ; molecular model ; mutation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A 3D model of the canine H2 receptor was built and analysed. This model was constructed using primary sequence comparisons and three-dimensional homology building with bacteriorhodopsin serving as a template. The energy analysis of the interaction between the N3H+ form and the N1H+ form of histamine with the receptor shows that both have the same binding affinity for the H2 receptor, but only the N3H+ form provokes structural changes. The calculated potential energies are consistent with the published binding data and suggest that Asp 98 is the principal residue for ligand recognition. On the basis of sequence alignment studies we postulate that Glu 270 in helix 7 may be important for activation of the H2 receptor. Docking studies of the N3H+ folded conformation in our model show that an intramolecular hydrogen bond between N3 and the amino group of the histamine molecule is broken, and the histamine then adopts a conformation similar to the N3H+ extended form to interact optimally with the H2 receptor. Mutations were made in the H2 receptor model to mimic published experimental point mutations. The interactions of the mutated receptor models with histamine are consistent with the experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01886378
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  • 2
    Electronic Resource
    Electronic Resource
    Modelling of H2 antagonists and tridimensional modelling of H2 receptor interactions. Part 2 (1996)
    Springer
    Molecular engineering 6 (1996), S. 307-317 
    Details
    ISSN: 1572-8951
    Keywords: H2 receptor ; H2 antagonist ; histamine ; molecular model
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The interactions between the H2 antagonists cimetidine, ranitidine and famotidine with a basic molecular model for the histamine H2 receptor have been analyzed. The calculated potential energies of the antagonist-H2 receptor complexes follow an order consistent with the published binding data, indicating that famotidine is the best H2 receptor ligand. Comparison with the interactions found for histamine and this H2 receptor model suggests that the protonated imiddazole moiety of cimetidine, the dimethylammonio moiety of protonated ranitidine and the protonated guanidinyl moiety of famotidine are bioisosteric with the protonated aliphatic amine group of histamine. Asp 98 in helix 3 appears to be the main residue for antagonist recognition, but some residues in helix 5 may be involved, apparently by serving to guide the antagonist into the binding pocket.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01886379
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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