10.1371/journal.pone.0108776.g001 Sayonarah C. Rocha Sayonarah C. Rocha Marco T. C. Pessoa Marco T. C. Pessoa Luiza D. R. Neves Luiza D. R. Neves Silmara L. G. Alves Silmara L. G. Alves Luciana M. Silva Luciana M. Silva Herica L. Santos Herica L. Santos Soraya M. F. Oliveira Soraya M. F. Oliveira Alex G. Taranto Alex G. Taranto Moacyr Comar Moacyr Comar Isabella V. Gomes Isabella V. Gomes Fabio V. Santos Fabio V. Santos Natasha Paixão Natasha Paixão Luis E. M. Quintas Luis E. M. Quintas François Noël François Noël Antonio F. Pereira Antonio F. Pereira Ana C. S. C. Tessis Ana C. S. C. Tessis Natalia L. S. Gomes Natalia L. S. Gomes Otacilio C. Moreira Otacilio C. Moreira Ruth Rincon-Heredia Ruth Rincon-Heredia Fernando P. Varotti Fernando P. Varotti Gustavo Blanco Gustavo Blanco Jose A. F. P. Villar Jose A. F. P. Villar Rubén G. Contreras Rubén G. Contreras Leandro A. Barbosa Leandro A. Barbosa Structure and pharmacophoric conformation of 21-BD. Public Library of Science 2014 bd Junctions Cardiotonic steroids RKO cancer cells na cardiotonic modulates epithelial cell adhesion db multidrug exporter Pdr 5p digoxin epithelial MDCK cells lactone ring 2014-10-07 03:18:49 Figure https://plos.figshare.com/articles/figure/_Structure_and_pharmacophoric_conformation_of_21_BD_/1196745 <p>(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.</p>