Structural basis for modulation of a G-protein-coupled receptor by allosteric drugs

Ron O. Dror (), Hillary F. Green, Celine Valant, David W. Borhani, James R. Valcourt, Albert C. Pan, Daniel H. Arlow, Meritxell Canals, J. Robert Lane, Raphaël Rahmani, Jonathan B. Baell, Patrick M. Sexton, Arthur Christopoulos () and David E. Shaw ()
Additional contact information
Ron O. Dror: D. E. Shaw Research, 120 West 45th Street, 39th Floor, New York, New York 10036, USA
Hillary F. Green: D. E. Shaw Research, 120 West 45th Street, 39th Floor, New York, New York 10036, USA
Celine Valant: Drug Discovery Biology, Monash University, 399 Royal Parade, Parkville, 3052, Victoria, Australia
David W. Borhani: D. E. Shaw Research, 120 West 45th Street, 39th Floor, New York, New York 10036, USA
James R. Valcourt: D. E. Shaw Research, 120 West 45th Street, 39th Floor, New York, New York 10036, USA
Albert C. Pan: D. E. Shaw Research, 120 West 45th Street, 39th Floor, New York, New York 10036, USA
Daniel H. Arlow: D. E. Shaw Research, 120 West 45th Street, 39th Floor, New York, New York 10036, USA
Meritxell Canals: Drug Discovery Biology, Monash University, 399 Royal Parade, Parkville, 3052, Victoria, Australia
J. Robert Lane: Drug Discovery Biology, Monash University, 399 Royal Parade, Parkville, 3052, Victoria, Australia
Raphaël Rahmani: Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, 399 Royal Parade, Parkville, 3052, Victoria, Australia
Jonathan B. Baell: Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, 399 Royal Parade, Parkville, 3052, Victoria, Australia
Patrick M. Sexton: Drug Discovery Biology, Monash University, 399 Royal Parade, Parkville, 3052, Victoria, Australia
Arthur Christopoulos: Drug Discovery Biology, Monash University, 399 Royal Parade, Parkville, 3052, Victoria, Australia
David E. Shaw: D. E. Shaw Research, 120 West 45th Street, 39th Floor, New York, New York 10036, USA

Nature, 2013, vol. 503, issue 7475, 295-299

Abstract: Binding modes and molecular mechanisms of several allosteric modulators of a prototypical G-protein-coupled receptor are revealed using atomic-level simulations and validated by the rational design of a modulator with substantially altered effects.

Date: 2013
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DOI: 10.1038/nature12595

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