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Structure and pharmacophoric conformation of 21-BD.

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posted on 07.10.2014, 03:18 authored by Sayonarah C. Rocha, Marco T. C. Pessoa, Luiza D. R. Neves, Silmara L. G. Alves, Luciana M. Silva, Herica L. Santos, Soraya M. F. Oliveira, Alex G. Taranto, Moacyr Comar, Isabella V. Gomes, Fabio V. Santos, Natasha Paixão, Luis E. M. Quintas, François Noël, Antonio F. Pereira, Ana C. S. C. Tessis, Natalia L. S. Gomes, Otacilio C. Moreira, Ruth Rincon-Heredia, Fernando P. Varotti, Gustavo Blanco, Jose A. F. P. Villar, Rubén G. Contreras, Leandro A. Barbosa

(A) Chemical structure of ouabain, digoxin, and 21-BD. (B) Left: whole structure of Na,K-ATPase (PDB: 4HYT) showed in solid ribbon representation, where the alpha-helix, beta-sheets and turns are in red, blue and gray, respectively; right: highlight of the binding site with ouabain shown in tube representation. Dashed red lines indicate hydrogen bonds. Only polar hydrogen atoms were showed for a better visualization. Pharmacophoric conformation of, (C) digoxin and (D) 21-BD; polar and nonpolar interactions are depicted by magenta and green colors, respectively. Dashed lines indicate hydrogen bonds. Residue interactions are color coded as indicated in the inserted scale.