Resumo

MALAGON BERNAL, Rafael Eduardo; FERNANDEZ NAVAS, Manuel Alejandro  e  ACEVEDO SARMIENTO, Orlando Emilio. Theoretical molecular model of the G protein-coupled 5HT_2A serotonergic receptor. Univ. Sci. [online]. 2012, vol.17, n.2, pp.119-139. ISSN 0122-7483.

Objective Build a theoretical molecular model of the tertiary structure of the Homo sapiens 5HT_2A receptor from experimentally obtained structures as templates. Materials and methods In the construction of the theoretical model we considered the protocol established by Ballesteros and Weinstein for the construction of the G-protein coupled receptor, by the alignment of the amino acid sequence, hydrophobicity profiles, refinement of loops by spatial restrictions and energy minimization with the force field OPLS_2005. Results The resulting model was validated by the Ramachandran plot with 91.7% of amino acids within the limits set for angles phi and psi and a RMSD of 0.95 A with respect to bovine rhodopsin. Conclusions We obtained a validated theoretical model useful in studies of ligand-receptor docking.

Palavras-chave : perfil hidrofobicidad; gráfico Ramachandran; enlace ortoestérico; modelaje molecular; G protein receptor; hydrophobicity profile; Ramachandran plot; orthosteric site; molecular modelling.

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