Computer aided comparative analysis of the binding modes of the adenosine receptor agonists for all known subtypes of adenosine receptors

Andrei A Ivanov; Vladimir A Palyulin; Nikolai S Zefirov

doi:10.1016/j.jmgm.2006.06.004

Computer aided comparative analysis of the binding modes of the adenosine receptor agonists for all known subtypes of adenosine receptors

J Mol Graph Model. 2007 Jan;25(5):740-54. doi: 10.1016/j.jmgm.2006.06.004. Epub 2006 Jun 27.

Authors

Andrei A Ivanov¹, Vladimir A Palyulin, Nikolai S Zefirov

Affiliation

¹ Department of Chemistry, M.V. Lomonosov Moscow State University, 119992 Moscow, Russian Federation.

PMID: 17095272
DOI: 10.1016/j.jmgm.2006.06.004

Abstract

Molecular models of all known subtypes (A1, A2A, A2B, and A3) of the human adenosine receptors were built in homology with bovine rhodopsin. These models include the transmembrane domain as well as all extracellular and intracellular hydrophilic loops and terminal domains. The molecular docking of adenosine and 46 selected derivatives was performed for each receptor subtype. A binding mode common for all studied agonists was proposed, and possible explanations for differences in the ligand activities were suggested.

Publication types

Comparative Study

MeSH terms

Adenosine / analogs & derivatives
Adenosine / pharmacology
Amino Acid Sequence
Animals
Binding Sites / genetics
Cattle
Computer Graphics
Computer Simulation
Humans
In Vitro Techniques
Models, Molecular
Molecular Sequence Data
Mutagenesis, Site-Directed
Protein Structure, Tertiary
Purinergic P1 Receptor Agonists*
Receptors, Purinergic P1 / chemistry*
Receptors, Purinergic P1 / classification
Receptors, Purinergic P1 / genetics
Rhodopsin / chemistry
Rhodopsin / genetics
Sequence Homology, Amino Acid

Substances

Purinergic P1 Receptor Agonists
Receptors, Purinergic P1
Rhodopsin
Adenosine