%0 Figure %A C. Rocha, Sayonarah %A T. C. Pessoa, Marco %A D. R. Neves, Luiza %A L. G. Alves, Silmara %A Silva, Luciana M. %A L. Santos, Herica %A M. F. Oliveira, Soraya %A G. Taranto, Alex %A Comar, Moacyr %A V. Gomes, Isabella %A V. Santos, Fabio %A Paixão, Natasha %A E. M. Quintas, Luis %A Noël, François %A F. Pereira, Antonio %A C. S. C. Tessis, Ana %A L. S. Gomes, Natalia %A C. Moreira, Otacilio %A Rincon-Heredia, Ruth %A P. Varotti, Fernando %A Blanco, Gustavo %A A. F. P. Villar, Jose %A G. Contreras, Rubén %A A. Barbosa, Leandro %D 2014 %T Structure and pharmacophoric conformation of 21-BD. %U https://plos.figshare.com/articles/figure/_Structure_and_pharmacophoric_conformation_of_21_BD_/1196745 %R 10.1371/journal.pone.0108776.g001 %2 https://plos.figshare.com/ndownloader/files/1708451 %K bd %K Junctions Cardiotonic steroids %K RKO cancer cells %K na %K cardiotonic %K modulates epithelial cell adhesion %K db %K multidrug exporter Pdr 5p %K digoxin %K epithelial MDCK cells %K lactone ring %X

(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.

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