Unraveling structural mechanisms of allosteric drug action.

[1]  R. Nussinov,et al.  Allostery: absence of a change in shape does not imply that allostery is not at play. , 2008, Journal of molecular biology.

[2]  Wolfgang Löscher,et al.  The Pharmacology of Imepitoin: The First Partial Benzodiazepine Receptor Agonist Developed for the Treatment of Epilepsy , 2013, CNS Drugs.

[3]  Gao Yunfeng,et al.  Cyclic AMP Analog Blocks Kinase Activation by Stabilizing Inactive Conformation: Conformational Selection Highlights a New Concept in Allosteric Inhibitor Design* , 2010, Molecular & Cellular Proteomics.

[4]  Rajeevan Selvaratnam,et al.  cAMP-dependent allostery and dynamics in Epac: an NMR view. , 2012, Biochemical Society transactions.

[5]  Charles C. Persinger,et al.  How to improve R&D productivity: the pharmaceutical industry's grand challenge , 2010, Nature Reviews Drug Discovery.

[6]  Jeffrey J. Gray,et al.  Contact rearrangements form coupled networks from local motions in allosteric proteins , 2008, Proteins.

[7]  R. Nussinov,et al.  The different ways through which specificity works in orthosteric and allosteric drugs. , 2012, Current pharmaceutical design.

[8]  Gürol M. Süel,et al.  Evolutionarily conserved networks of residues mediate allosteric communication in proteins , 2003, Nature Structural Biology.

[9]  J. Changeux,et al.  Allosteric Mechanisms of Signal Transduction , 2005, Science.

[10]  D. Hall,et al.  Modeling the functional effects of allosteric modulators at pharmacological receptors: an extension of the two-state model of receptor activation. , 2000, Molecular pharmacology.

[11]  Cody J. Wenthur,et al.  Drugs for allosteric sites on receptors. , 2014, Annual review of pharmacology and toxicology.

[12]  H. Wolfson,et al.  Protein-protein interfaces: architectures and interactions in protein-protein interfaces and in protein cores. Their similarities and differences. , 1996, Critical reviews in biochemistry and molecular biology.

[13]  James Andrew McCammon,et al.  Utilizing a Dynamical Description of IspH to Aid in the Development of Novel Antimicrobial Drugs , 2013, PLoS Comput. Biol..

[14]  T. Kenakin.  '7TM receptor allostery: putting numbers to shapeshifting proteins. , 2009, Trends in pharmacological sciences.

[15]  M. Parrinello,et al.  The allosteric communication pathways in KIX domain of CBP , 2013, Proceedings of the National Academy of Sciences.

[16]  R. Nussinov,et al.  Allo-network drugs: harnessing allostery in cellular networks. , 2011, Trends in pharmacological sciences.

[17]  E. Baker,et al.  Three sites and you are out: ternary synergistic allostery controls aromatic amino acid biosynthesis in Mycobacterium tuberculosis. , 2013, Journal of molecular biology.

[18]  N. Tjandra,et al.  BAX Activation is Initiated at a Novel Interaction Site , 2008, Nature.

[19]  Ruth Nussinov,et al.  Conformational Control of the Binding of the Transactivation Domain of the MLL Protein and c-Myb to the KIX Domain of CREB , 2012, PLoS Comput. Biol..

[20]  R. Nussinov,et al.  The underappreciated role of allostery in the cellular network. , 2013, Annual review of biophysics.

[21]  J. Kuriyan,et al.  Catalytic control in the EGF receptor and its connection to general kinase regulatory mechanisms. , 2011, Molecular cell.

[22]  Gennady Verkhivker,et al.  Computational Modeling of Allosteric Communication Reveals Organizing Principles of Mutation-Induced Signaling in ABL and EGFR Kinases , 2011, PLoS Comput. Biol..

[23]  J. Wells,et al.  Searching for new allosteric sites in enzymes. , 2004, Current opinion in structural biology.

[24]  R. Nussinov,et al.  The origin of allosteric functional modulation: multiple pre-existing pathways. , 2009, Structure.

[25]  D. Muchmore.  Raloxifene: A selective estrogen receptor modulator (SERM) with multiple target system effects. , 2000, The oncologist.

[26]  Turkan Haliloglu,et al.  Dynamic Fluctuations Provide the Basis of a Conformational Switch Mechanism in Apo Cyclic AMP Receptor Protein , 2013, PLoS Comput. Biol..

[27]  Arthur Christopoulos,et al.  Emerging paradigms in GPCR allostery: implications for drug discovery , 2013, Nature Reviews Drug Discovery.

[28]  D. Barford,et al.  Mechanism of Activation of the RAF-ERK Signaling Pathway by Oncogenic Mutations of B-RAF , 2004, Cell.

[29]  T. Schwartz,et al.  The Arginine of the DRY Motif in Transmembrane Segment III Functions as a Balancing Micro-switch in the Activation of the β2-Adrenergic Receptor , 2012, The Journal of Biological Chemistry.

[30]  Matthew P Jacobson,et al.  Turning a protein kinase on or off from a single allosteric site via disulfide trapping , 2011, Proceedings of the National Academy of Sciences.

[31]  Turkan Haliloglu,et al.  MCPath: Monte Carlo path generation approach to predict likely allosteric pathways and functional residues , 2013, Nucleic Acids Res..

[32]  Travis S. Hughes,et al.  Ligand-binding dynamics rewire cellular signaling via Estrogen Receptor-α , 2013, Nature chemical biology.

[33]  Wladimir Labeikovsky,et al.  Transient Non-native Hydrogen Bonds Promote Activation of a Signaling Protein , 2009, Cell.

[34]  Elodie Laine,et al.  Allosteric Communication across the Native and Mutated KIT Receptor Tyrosine Kinase , 2012, PLoS Comput. Biol..

[35]  Albert C. Pan,et al.  The Dynamic Process of β2-Adrenergic Receptor Activation , 2013, Cell.

[36]  R. Nussinov,et al.  Allosteric conformational barcodes direct signaling in the cell. , 2013, Structure.

[37]  Jeffrey J. Gray,et al.  Allosteric Communication Occurs via Networks of Tertiary and Quaternary Motions in Proteins , 2009, PLoS Comput. Biol..

[38]  Susan S. Taylor,et al.  Dissecting the cAMP‐inducible allosteric switch in protein kinase A RIα , 2010, Protein science : a publication of the Protein Society.

[39]  Stefan Zeuzem,et al.  Allosteric activation of the protein kinase PDK1 with low molecular weight compounds , 2006, The EMBO journal.

[40]  M. Foster Olive,et al.  Novel Allosteric Agonists of M1 Muscarinic Acetylcholine Receptors Induce Brain Region-Specific Responses That Correspond with Behavioral Effects in Animal Models , 2012, The Journal of Neuroscience.

[41]  Kornelia Polyak,et al.  Mechanism of CDK activation revealed by the structure of a cyclinA-CDK2 complex , 1995, Nature.

[42]  R. Lefkowitz,et al.  Molecular mechanism of β-arrestin-biased agonism at seven-transmembrane receptors. , 2012, Annual review of pharmacology and toxicology.

[43]  Ruth Nussinov,et al.  The role of allostery in the ubiquitin–proteasome system , 2013, Critical reviews in biochemistry and molecular biology.

[44]  R. Nussinov,et al.  Allostery in Disease and in Drug Discovery , 2013, Cell.

[45]  Arthur Christopoulos,et al.  Allosteric modulation of G protein-coupled receptors. , 2007, Annual review of pharmacology and toxicology.

[46]  Thomas M Frimurer,et al.  Ligand binding and micro-switches in 7TM receptor structures. , 2009, Trends in pharmacological sciences.

[47]  Giuseppe Melacini,et al.  Mapping allostery through the covariance analysis of NMR chemical shifts , 2011, Proceedings of the National Academy of Sciences.

[48]  Ruth Nussinov,et al.  A Unified View of “How Allostery Works” , 2014, PLoS Comput. Biol..

[49]  J. Kuriyan,et al.  The Conformational Plasticity of Protein Kinases , 2002, Cell.

[50]  R. Hartmann,et al.  3,5-Diphenylpent-2-enoic acids as allosteric activators of the protein kinase PDK1: structure-activity relationships and thermodynamic characterization of binding as paradigms for PIF-binding pocket-targeting compounds. , 2009, Journal of medicinal chemistry.

[51]  I. MacRae,et al.  Allosteric inhibition via R-state destabilization in ATP sulfurylase from Penicillium chrysogenum , 2002, Nature Structural Biology.

[52]  D. Hirschberg,et al.  Structure and allosteric effects of low-molecular-weight activators on the protein kinase PDK1. , 2009, Nature chemical biology.

[53]  A. Atilgan,et al.  Screened nonbonded interactions in native proteins manipulate optimal paths for robust residue communication. , 2006, Biophysical journal.

[54]  David L Mobley,et al.  Quantifying Correlations Between Allosteric Sites in Thermodynamic Ensembles. , 2009, Journal of chemical theory and computation.

[55]  S. Tzeng,et al.  Protein activity regulation by conformational entropy , 2012, Nature.

[56]  W. P. Russ,et al.  Surface Sites for Engineering Allosteric Control in Proteins , 2008, Science.

[57]  H. Wolfson,et al.  A new, structurally nonredundant, diverse data set of protein–protein interfaces and its implications , 2004, Protein science : a publication of the Protein Society.

[58]  P. Alzari,et al.  Substrate-selective inhibition of protein kinase PDK1 by small compounds that bind to the PIF-pocket allosteric docking site. , 2012, Chemistry & biology.

[59]  Thomas M Frimurer,et al.  PheVI:09 (Phe6.44) as a Sliding Microswitch in Seven-transmembrane (7TM) G Protein-coupled Receptor Activation* , 2012, The Journal of Biological Chemistry.

[60]  R. Ebright,et al.  Structural basis for cAMP-mediated allosteric control of the catabolite activator protein , 2009, Proceedings of the National Academy of Sciences.

[61]  P. Leff,et al.  The two-state model of receptor activation. , 1995, Trends in pharmacological sciences.

[62]  B. Kobilka,et al.  Energy landscapes as a tool to integrate GPCR structure, dynamics, and function. , 2010, Physiology.

[63]  John Kuriyan,et al.  An Allosteric Mechanism for Activation of the Kinase Domain of Epidermal Growth Factor Receptor , 2006, Cell.

[64]  R. Ranganathan,et al.  Evolutionarily conserved pathways of energetic connectivity in protein families. , 1999, Science.