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G Protein-coupled receptor–bioligand interactions modeled in a phospholipid bilayer

✍ Scribed by Cezary Czaplewski; Marta Pasenkiewicz-Gierula; Jerzy Ciarkowski

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
636 KB
Volume
73
Category
Article
ISSN
0020-7608

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✦ Synopsis

The arginine vasopressin AVP V2 receptor V2R , a member of the G Ž . protein-coupled receptor GPCR superfamily, mediates the regulation of renal water absorption whose disorders cause nephrogenic diabetes insipidus. A complete molecular Ž . model of V2R embedded in a fully hydrated dimyristoylphosphatidylcholine DMPC bilayer was developed. Both free and AVP-bound states of V2R were studied. An initial V2R was built using a rule-based automated method for GPCR modeling, implementing both the low-resolution structure of bovine rhodopsin and the multisequence analysis of the GPCR superfamily. The loops were added using homology modeling as implemented in SYBYL. The docking site of AVP was selected and justified upon consideration of ligand᎐receptor interactions versus structure᎐activity data. The model was initially relaxed using constrained simulated annealing in vacuo. Subsequently, it was placed in the relaxed fully hydrated DMPC bilayer and submitted to ;1.5 ns molecular dynamics Ž . using the AMBER 4.1 package upon constant number᎐pressure᎐temperature NPT conditions on parallel computers: Cray T3E andror IBM SP2. Physical properties of the system were evaluated and compared with a pure hydrated DMPC bilayer. The receptor᎐ligand interactions, solvation interactions, individual lipid᎐protein interactions, and fluctuations of the protein, the lipid, and water were analyzed in detail. Receptor residues likely to be involved in the ligand binding were selected. As expected, the membrane-spanning helices of the protein fluctuate less than do the peripheral loops. The

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