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Proceedings Paper

The biologically active conformations of ligand CCKB receptor
Author(s): Pavel E. Kuznetsov; Nina B. Kuznetsova; Sergey V. Schulgin; Svetlana M. Rogacheva; Valeriy V. Sinyakov; Viktor A. Kovtun
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Paper Abstract

We analyzed literature data about structures of ligands of CCKB receptor. The structure of the binding site (fragments of the third extracellular loop and the seventh transmembrane helix of CCKB receptor) was determined recently by experiments. We were finding presumable biologically active conformations (BAC) of the ligands by two methods. One of them is based on the fact that the most stable conformations of the biologically active peptide on the phase interface "water-lipophilic medium" are often similar to the BAC. Another method is based on the formation of the stable ligand-receptor complex during the modeling procedure. We used Monte-Carlo method with the fixed geometry of the receptor and the optimized geometry of tetrapeptide cholecystokinin (CCK-4). It has been shown, that the first method should be used to find BAC of antagonists of CCKB receptor. The strategy of the formation of the stable ligand-receptor complex during the modeling procedure can be used for the designing of peptide agonists of CCKB receptor.

Paper Details

Date Published: 8 August 2006
PDF: 6 pages
Proc. SPIE 6165, Saratov Fall Meeting 2005: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VI, 61650K (8 August 2006); doi: 10.1117/12.696858
Show Author Affiliations
Pavel E. Kuznetsov, Saratov State Univ. (Russia)
Institute of Biochemistry and Physiology of Plants and Microorganisms (Russia)
Nina B. Kuznetsova, Saratov State Univ. (Russia)
Sergey V. Schulgin, Saratov State Univ. (Russia)
Svetlana M. Rogacheva, Saratov Military Institute of Radioactive, Chemical and Biological Defense (Russia)
Valeriy V. Sinyakov, Saratov State Univ. (Russia)
Viktor A. Kovtun, Saratov State Univ. (Russia)


Published in SPIE Proceedings Vol. 6165:
Saratov Fall Meeting 2005: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VI
Vladimir L. Derbov; Leonid A. Melnikov; Lev M. Babkov, Editor(s)

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