Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase

Publikation: Bidrag til tidsskriftTidsskriftartikelfagfællebedømt

Standard

Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase. / Paulsen, Eleonora Sandholdt; Villadsen, Jesper; Tenori, Eleonora; Liu, Huizhen; Bonde, Ditte Fast; Lie, Mette Alstrup; Bublitz, Maike; Olesen, Claus Linding; Autzen, Henriette Elizabeth; Dach, Ingrid; Sehgal, Pankaj; Nissen, Poul; Møller, Jesper; Schiøtt, Birgit; Christensen, S Brøgger.

I: Journal of Medicinal Chemistry, Bind 56, Nr. 9, 09.05.2013, s. 3609-19.

Publikation: Bidrag til tidsskriftTidsskriftartikelfagfællebedømt

Harvard

Paulsen, ES, Villadsen, J, Tenori, E, Liu, H, Bonde, DF, Lie, MA, Bublitz, M, Olesen, CL, Autzen, HE, Dach, I, Sehgal, P, Nissen, P, Møller, J, Schiøtt, B & Christensen, SB 2013, 'Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase', Journal of Medicinal Chemistry, bind 56, nr. 9, s. 3609-19. https://doi.org/10.1021/jm4001083

APA

Paulsen, E. S., Villadsen, J., Tenori, E., Liu, H., Bonde, D. F., Lie, M. A., Bublitz, M., Olesen, C. L., Autzen, H. E., Dach, I., Sehgal, P., Nissen, P., Møller, J., Schiøtt, B., & Christensen, S. B. (2013). Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase. Journal of Medicinal Chemistry, 56(9), 3609-19. https://doi.org/10.1021/jm4001083

Vancouver

Paulsen ES, Villadsen J, Tenori E, Liu H, Bonde DF, Lie MA o.a. Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase. Journal of Medicinal Chemistry. 2013 maj 9;56(9):3609-19. https://doi.org/10.1021/jm4001083

Author

Paulsen, Eleonora Sandholdt ; Villadsen, Jesper ; Tenori, Eleonora ; Liu, Huizhen ; Bonde, Ditte Fast ; Lie, Mette Alstrup ; Bublitz, Maike ; Olesen, Claus Linding ; Autzen, Henriette Elizabeth ; Dach, Ingrid ; Sehgal, Pankaj ; Nissen, Poul ; Møller, Jesper ; Schiøtt, Birgit ; Christensen, S Brøgger. / Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase. I: Journal of Medicinal Chemistry. 2013 ; Bind 56, Nr. 9. s. 3609-19.

Bibtex

@article{735d55e7c6b541cc8a7fa970d1b804ca,
title = "Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase",
abstract = "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 backbone of SERCA. The orientation of the thapsigargin molecule in SERCA is crucially dependent on these interactions. The hypothesis has been verified by measuring the affinity of newly synthesized model compounds, which are prevented from participating in such water-mediated interactions as hydrogen-bond donors.",
author = "Paulsen, {Eleonora Sandholdt} and Jesper Villadsen and Eleonora Tenori and Huizhen Liu and Bonde, {Ditte Fast} and Lie, {Mette Alstrup} and Maike Bublitz and Olesen, {Claus Linding} and Autzen, {Henriette Elizabeth} and Ingrid Dach and Pankaj Sehgal and Poul Nissen and Jesper M{\o}ller and Birgit Schi{\o}tt and Christensen, {S Br{\o}gger}",
year = "2013",
month = may,
day = "9",
doi = "10.1021/jm4001083",
language = "English",
volume = "56",
pages = "3609--19",
journal = "Journal of Medicinal Chemistry",
issn = "0022-2623",
publisher = "American Chemical Society",
number = "9",

}

RIS

TY - JOUR

T1 - Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase

AU - Paulsen, Eleonora Sandholdt

AU - Villadsen, Jesper

AU - Tenori, Eleonora

AU - Liu, Huizhen

AU - Bonde, Ditte Fast

AU - Lie, Mette Alstrup

AU - Bublitz, Maike

AU - Olesen, Claus Linding

AU - Autzen, Henriette Elizabeth

AU - Dach, Ingrid

AU - Sehgal, Pankaj

AU - Nissen, Poul

AU - Møller, Jesper

AU - Schiøtt, Birgit

AU - Christensen, S Brøgger

PY - 2013/5/9

Y1 - 2013/5/9

N2 - 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 backbone of SERCA. The orientation of the thapsigargin molecule in SERCA is crucially dependent on these interactions. The hypothesis has been verified by measuring the affinity of newly synthesized model compounds, which are prevented from participating in such water-mediated interactions as hydrogen-bond donors.

AB - 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 backbone of SERCA. The orientation of the thapsigargin molecule in SERCA is crucially dependent on these interactions. The hypothesis has been verified by measuring the affinity of newly synthesized model compounds, which are prevented from participating in such water-mediated interactions as hydrogen-bond donors.

U2 - 10.1021/jm4001083

DO - 10.1021/jm4001083

M3 - Journal article

C2 - 23574308

VL - 56

SP - 3609

EP - 3619

JO - Journal of Medicinal Chemistry

JF - Journal of Medicinal Chemistry

SN - 0022-2623

IS - 9

ER -

ID: 45874326