Molecular simulations and free-energy calculations suggest conformation-dependent anion binding to a cytoplasmic site as a mechanism for Na<sup>+</sup>/K<sup>+</sup>-ATPase ion selectivity.

Razavi, Asghar M; Delemotte, Lucie; Berlin, Joshua R; Carnevale, Vincenzo; Voelz, Vincent A

Molecular simulations and free-energy calculations suggest conformation-dependent anion binding to a cytoplasmic site as a mechanism for Na⁺/K⁺-ATPase ion selectivity.

Razavi, Asghar M; Delemotte, Lucie; Berlin, Joshua R; Carnevale, Vincenzo; Voelz, Vincent A.

Afiliación

Razavi AM; Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122.
Delemotte L; Institute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122; Science for Life Laboratory, Department of Theoretical Physics, KTH Royal Institute of Technology, Stockholm 11428, Sweden.
Berlin JR; Department of Pharmacology, Physiology and Neuroscience, New Jersey Medical School, Rutgers University, Newark, New Jersey 07103.
Carnevale V; Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122; Institute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122. Electronic address: vincenzo.carnevale@temple.edu.
Voelz VA; Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122; Institute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122. Electronic address: voelz@temple.edu.

J Biol Chem ; 292(30): 12412-12423, 2017 07 28.

Article en En | MEDLINE | ID: mdl-28588025

Asunto(s)

Citoplasma/metabolismo; Simulación de Dinámica Molecular; ATPasa Intercambiadora de Sodio-Potasio/química; ATPasa Intercambiadora de Sodio-Potasio/metabolismo; Termodinámica; Animales; Aniones/química; Aniones/metabolismo; Sitios de Unión; Citoplasma/química; Modelos Moleculares; Conformación Proteica; Porcinos

Palabras clave

Na+/K+-ATPase; anion binding site; free energy perturbation; membrane transport; membrane transporter; molecular dynamics; potassium transport; protonation; selectivity; sodium transport

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Termodinámica / ATPasa Intercambiadora de Sodio-Potasio / Citoplasma / Simulación de Dinámica Molecular Límite: Animals Idioma: En Revista: J Biol Chem Año: 2017 Tipo del documento: Article Pais de publicación: Estados Unidos

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