Allostery in Its Many Disguises: From Theory to Applications

Shoshana J. Wodak, Emanuele Paci, Nikolay V. Dokholyan, Igor N. Berezovsky, Amnon Horovitz, Jing Li, Vincent J. Hilser, Ivet Bahar, John Karanicolas, Gerhard Stock, Peter Hamm, Roland H. Stote, Jerome Eberhardt, Yassmine Chebaro, Annick Dejaegere, Marco Cecchini, Jean Pierre Changeux, Peter G. Bolhuis, Jocelyne Vreede, Pietro FaccioliSimone Orioli, Riccardo Ravasio, Le Yan, Carolina Brito, Matthieu Wyart, Paraskevi Gkeka, Ivan Rivalta, Giulia Palermo, J. Andrew McCammon, Joanna Panecka-Hofman, Rebecca C. Wade, Antonella Di Pizio, Masha Y. Niv, Ruth Nussinov, Chung Jung Tsai, Hyunbum Jang, Dzmitry Padhorny, Dima Kozakov, Tom McLeish

Research output: Contribution to journalReview article

12 Citations (Scopus)

Abstract

Allosteric regulation plays an important role in many biological processes, such as signal transduction, transcriptional regulation, and metabolism. Allostery is rooted in the fundamental physical properties of macromolecular systems, but its underlying mechanisms are still poorly understood. A collection of contributions to a recent interdisciplinary CECAM (Center Européen de Calcul Atomique et Moléculaire) workshop is used here to provide an overview of the progress and remaining limitations in the understanding of the mechanistic foundations of allostery gained from computational and experimental analyses of real protein systems and model systems. The main conceptual frameworks instrumental in driving the field are discussed. We illustrate the role of these frameworks in illuminating molecular mechanisms and explaining cellular processes, and describe some of their promising practical applications in engineering molecular sensors and informing drug design efforts. A collection of contributions to a recent interdisciplinary CECAM (Center Européen de Calcul Atomique et Moléculaire) workshop offers an insightful overview of the understanding of the mechanistic foundations of allostery, gained from computational and experimental analyses of real protein systems and model systems. Various practical applications are illustrated.

Original languageEnglish (US)
Pages (from-to)566-578
Number of pages13
JournalStructure
Volume27
Issue number4
DOIs
StatePublished - Apr 2 2019

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Allosteric Regulation
Biological Phenomena
Education
Drug Design
Signal Transduction
Proteins

All Science Journal Classification (ASJC) codes

  • Structural Biology
  • Molecular Biology

Cite this

Wodak, S. J., Paci, E., Dokholyan, N. V., Berezovsky, I. N., Horovitz, A., Li, J., ... McLeish, T. (2019). Allostery in Its Many Disguises: From Theory to Applications. Structure, 27(4), 566-578. https://doi.org/10.1016/j.str.2019.01.003
Wodak, Shoshana J. ; Paci, Emanuele ; Dokholyan, Nikolay V. ; Berezovsky, Igor N. ; Horovitz, Amnon ; Li, Jing ; Hilser, Vincent J. ; Bahar, Ivet ; Karanicolas, John ; Stock, Gerhard ; Hamm, Peter ; Stote, Roland H. ; Eberhardt, Jerome ; Chebaro, Yassmine ; Dejaegere, Annick ; Cecchini, Marco ; Changeux, Jean Pierre ; Bolhuis, Peter G. ; Vreede, Jocelyne ; Faccioli, Pietro ; Orioli, Simone ; Ravasio, Riccardo ; Yan, Le ; Brito, Carolina ; Wyart, Matthieu ; Gkeka, Paraskevi ; Rivalta, Ivan ; Palermo, Giulia ; McCammon, J. Andrew ; Panecka-Hofman, Joanna ; Wade, Rebecca C. ; Di Pizio, Antonella ; Niv, Masha Y. ; Nussinov, Ruth ; Tsai, Chung Jung ; Jang, Hyunbum ; Padhorny, Dzmitry ; Kozakov, Dima ; McLeish, Tom. / Allostery in Its Many Disguises : From Theory to Applications. In: Structure. 2019 ; Vol. 27, No. 4. pp. 566-578.
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Wodak, SJ, Paci, E, Dokholyan, NV, Berezovsky, IN, Horovitz, A, Li, J, Hilser, VJ, Bahar, I, Karanicolas, J, Stock, G, Hamm, P, Stote, RH, Eberhardt, J, Chebaro, Y, Dejaegere, A, Cecchini, M, Changeux, JP, Bolhuis, PG, Vreede, J, Faccioli, P, Orioli, S, Ravasio, R, Yan, L, Brito, C, Wyart, M, Gkeka, P, Rivalta, I, Palermo, G, McCammon, JA, Panecka-Hofman, J, Wade, RC, Di Pizio, A, Niv, MY, Nussinov, R, Tsai, CJ, Jang, H, Padhorny, D, Kozakov, D & McLeish, T 2019, 'Allostery in Its Many Disguises: From Theory to Applications', Structure, vol. 27, no. 4, pp. 566-578. https://doi.org/10.1016/j.str.2019.01.003

Allostery in Its Many Disguises : From Theory to Applications. / Wodak, Shoshana J.; Paci, Emanuele; Dokholyan, Nikolay V.; Berezovsky, Igor N.; Horovitz, Amnon; Li, Jing; Hilser, Vincent J.; Bahar, Ivet; Karanicolas, John; Stock, Gerhard; Hamm, Peter; Stote, Roland H.; Eberhardt, Jerome; Chebaro, Yassmine; Dejaegere, Annick; Cecchini, Marco; Changeux, Jean Pierre; Bolhuis, Peter G.; Vreede, Jocelyne; Faccioli, Pietro; Orioli, Simone; Ravasio, Riccardo; Yan, Le; Brito, Carolina; Wyart, Matthieu; Gkeka, Paraskevi; Rivalta, Ivan; Palermo, Giulia; McCammon, J. Andrew; Panecka-Hofman, Joanna; Wade, Rebecca C.; Di Pizio, Antonella; Niv, Masha Y.; Nussinov, Ruth; Tsai, Chung Jung; Jang, Hyunbum; Padhorny, Dzmitry; Kozakov, Dima; McLeish, Tom.

In: Structure, Vol. 27, No. 4, 02.04.2019, p. 566-578.

Research output: Contribution to journalReview article

TY - JOUR

T1 - Allostery in Its Many Disguises

T2 - From Theory to Applications

AU - Wodak, Shoshana J.

AU - Paci, Emanuele

AU - Dokholyan, Nikolay V.

AU - Berezovsky, Igor N.

AU - Horovitz, Amnon

AU - Li, Jing

AU - Hilser, Vincent J.

AU - Bahar, Ivet

AU - Karanicolas, John

AU - Stock, Gerhard

AU - Hamm, Peter

AU - Stote, Roland H.

AU - Eberhardt, Jerome

AU - Chebaro, Yassmine

AU - Dejaegere, Annick

AU - Cecchini, Marco

AU - Changeux, Jean Pierre

AU - Bolhuis, Peter G.

AU - Vreede, Jocelyne

AU - Faccioli, Pietro

AU - Orioli, Simone

AU - Ravasio, Riccardo

AU - Yan, Le

AU - Brito, Carolina

AU - Wyart, Matthieu

AU - Gkeka, Paraskevi

AU - Rivalta, Ivan

AU - Palermo, Giulia

AU - McCammon, J. Andrew

AU - Panecka-Hofman, Joanna

AU - Wade, Rebecca C.

AU - Di Pizio, Antonella

AU - Niv, Masha Y.

AU - Nussinov, Ruth

AU - Tsai, Chung Jung

AU - Jang, Hyunbum

AU - Padhorny, Dzmitry

AU - Kozakov, Dima

AU - McLeish, Tom

PY - 2019/4/2

Y1 - 2019/4/2

N2 - Allosteric regulation plays an important role in many biological processes, such as signal transduction, transcriptional regulation, and metabolism. Allostery is rooted in the fundamental physical properties of macromolecular systems, but its underlying mechanisms are still poorly understood. A collection of contributions to a recent interdisciplinary CECAM (Center Européen de Calcul Atomique et Moléculaire) workshop is used here to provide an overview of the progress and remaining limitations in the understanding of the mechanistic foundations of allostery gained from computational and experimental analyses of real protein systems and model systems. The main conceptual frameworks instrumental in driving the field are discussed. We illustrate the role of these frameworks in illuminating molecular mechanisms and explaining cellular processes, and describe some of their promising practical applications in engineering molecular sensors and informing drug design efforts. A collection of contributions to a recent interdisciplinary CECAM (Center Européen de Calcul Atomique et Moléculaire) workshop offers an insightful overview of the understanding of the mechanistic foundations of allostery, gained from computational and experimental analyses of real protein systems and model systems. Various practical applications are illustrated.

AB - Allosteric regulation plays an important role in many biological processes, such as signal transduction, transcriptional regulation, and metabolism. Allostery is rooted in the fundamental physical properties of macromolecular systems, but its underlying mechanisms are still poorly understood. A collection of contributions to a recent interdisciplinary CECAM (Center Européen de Calcul Atomique et Moléculaire) workshop is used here to provide an overview of the progress and remaining limitations in the understanding of the mechanistic foundations of allostery gained from computational and experimental analyses of real protein systems and model systems. The main conceptual frameworks instrumental in driving the field are discussed. We illustrate the role of these frameworks in illuminating molecular mechanisms and explaining cellular processes, and describe some of their promising practical applications in engineering molecular sensors and informing drug design efforts. A collection of contributions to a recent interdisciplinary CECAM (Center Européen de Calcul Atomique et Moléculaire) workshop offers an insightful overview of the understanding of the mechanistic foundations of allostery, gained from computational and experimental analyses of real protein systems and model systems. Various practical applications are illustrated.

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Wodak SJ, Paci E, Dokholyan NV, Berezovsky IN, Horovitz A, Li J et al. Allostery in Its Many Disguises: From Theory to Applications. Structure. 2019 Apr 2;27(4):566-578. https://doi.org/10.1016/j.str.2019.01.003