Water-Mediated Interactions Influence the Binding of Thapsigargin to Sarco/Endoplasmic Reticulum Calcium Adenosinetriphosphatase

A crystal structure suggests four water molecules are present in the binding cavity of thapsigargin in sarco/endoplasmic reticulum calcium ATPase (SERCA). Computational chemistry indicates that three of these water molecules mediate an extensive hydrogen-bonding network between thapsigargin and the...

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Veröffentlicht in:	Journal of medicinal chemistry 2013-05, Vol.56 (9), p.3609-3619
Hauptverfasser:	Paulsen, Eleonora S, Villadsen, Jesper, Tenori, Eleonora, Liu, Huizhen, Bonde, Ditte F, Lie, Mette A, Bublitz, Maike, Olesen, Claus, Autzen, Henriette E, Dach, Ingrid, Sehgal, Pankaj, Nissen, Poul, Møller, Jesper V, Schiøtt, Birgit, Christensen, S. Brøgger
Format:	Artikel
Sprache:	eng
Schlagworte:	Antineoplastic Agents - chemical synthesis Antineoplastic Agents - chemistry Antineoplastic Agents - metabolism Hydrogen Bonding Ligands Models, Molecular Protein Binding Protein Conformation Sarcoplasmic Reticulum Calcium-Transporting ATPases - chemistry Sarcoplasmic Reticulum Calcium-Transporting ATPases - metabolism Thapsigargin - chemical synthesis Thapsigargin - chemistry Thapsigargin - metabolism Water - metabolism
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