Reviews - 3pwh mentioned but not cited (19)
- Structure-function of the G protein-coupled receptor superfamily. Katritch V, Cherezov V, Stevens RC. Annu Rev Pharmacol Toxicol 53 531-556 (2013)
- The Molecular Basis of G Protein-Coupled Receptor Activation. Weis WI, Kobilka BK. Annu Rev Biochem 87 897-919 (2018)
- Diversity and modularity of G protein-coupled receptor structures. Katritch V, Cherezov V, Stevens RC. Trends Pharmacol Sci 33 17-27 (2012)
- Action of molecular switches in GPCRs--theoretical and experimental studies. Trzaskowski B, Latek D, Yuan S, Ghoshdastider U, Debinski A, Filipek S. Curr Med Chem 19 1090-1109 (2012)
- G protein-coupled receptors: structure- and function-based drug discovery. Yang D, Zhou Q, Labroska V, Qin S, Darbalaei S, Wu Y, Yuliantie E, Xie L, Tao H, Cheng J, Liu Q, Zhao S, Shui W, Jiang Y, Wang MW. Signal Transduct Target Ther 6 7 (2021)
- Structural Basis for G Protein-Coupled Receptor Activation. Manglik A, Kruse AC. Biochemistry 56 5628-5634 (2017)
- New insights for drug design from the X-ray crystallographic structures of G-protein-coupled receptors. Jacobson KA, Costanzi S. Mol Pharmacol 82 361-371 (2012)
- Structural Studies of G Protein-Coupled Receptors. Zhang D, Zhao Q, Wu B. Mol Cells 38 836-842 (2015)
- Stabilization of G protein-coupled receptors by point mutations. Heydenreich FM, Vuckovic Z, Matkovic M, Veprintsev DB. Front Pharmacol 6 82 (2015)
- Human Adenosine A2A Receptor: Molecular Mechanism of Ligand Binding and Activation. Carpenter B, Lebon G. Front Pharmacol 8 898 (2017)
- Insights into the molecular evolution of oxytocin receptor ligand binding. Koehbach J, Stockner T, Bergmayr C, Muttenthaler M, Gruber CW. Biochem Soc Trans 41 197-204 (2013)
- International Union of Basic and Clinical Pharmacology. CXII: Adenosine Receptors: A Further Update. IJzerman AP, Jacobson KA, Müller CE, Cronstein BN, Cunha RA. Pharmacol Rev 74 340-372 (2022)
- Allosteric communication pipelines in G-protein-coupled receptors. Vaidehi N, Bhattacharya S. Curr Opin Pharmacol 30 76-83 (2016)
- Allosteric communication regulates ligand-specific GPCR activity. Ma N, Nivedha AK, Vaidehi N. FEBS J 288 2502-2512 (2021)
- Tumor Immunotherapy Using A2A Adenosine Receptor Antagonists. Zhang J, Yan W, Duan W, Wüthrich K, Cheng J. Pharmaceuticals (Basel) 13 E237 (2020)
- Computer-aided Drug Design Applied to Parkinson Targets. Ishiki HM, Filho JMB, da Silva MS, Scotti MT, Scotti L. Curr Neuropharmacol 16 865-880 (2018)
- In Silico Drug Design for Purinergic GPCRs: Overview on Molecular Dynamics Applied to Adenosine and P2Y Receptors. Salmaso V, Jacobson KA. Biomolecules 10 E812 (2020)
- G Protein-coupled Receptor (GPCR) Reconstitution and Labeling for Solution Nuclear Magnetic Resonance (NMR) Studies of the Structural Basis of Transmembrane Signaling. Ge H, Wang H, Pan B, Feng D, Guo C, Yang L, Liu D, Wüthrich K. Molecules 27 2658 (2022)
- Purinergic GPCR transmembrane residues involved in ligand recognition and dimerization. Salmaso V, Jain S, Jacobson KA. Methods Cell Biol 166 133-159 (2021)
Articles - 3pwh mentioned but not cited (63)
- Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine. Doré AS, Robertson N, Errey JC, Ng I, Hollenstein K, Tehan B, Hurrell E, Bennett K, Congreve M, Magnani F, Tate CG, Weir M, Marshall FH. Structure 19 1283-1293 (2011)
- Molecular control of δ-opioid receptor signalling. Fenalti G, Giguere PM, Katritch V, Huang XP, Thompson AA, Cherezov V, Roth BL, Stevens RC. Nature 506 191-196 (2014)
- Structure of the nociceptin/orphanin FQ receptor in complex with a peptide mimetic. Thompson AA, Liu W, Chun E, Katritch V, Wu H, Vardy E, Huang XP, Trapella C, Guerrini R, Calo G, Roth BL, Cherezov V, Stevens RC. Nature 485 395-399 (2012)
- Fusion partner toolchest for the stabilization and crystallization of G protein-coupled receptors. Chun E, Thompson AA, Liu W, Roth CB, Griffith MT, Katritch V, Kunken J, Xu F, Cherezov V, Hanson MA, Stevens RC. Structure 20 967-976 (2012)
- Allosteric Coupling of Drug Binding and Intracellular Signaling in the A2A Adenosine Receptor. Eddy MT, Lee MY, Gao ZG, White KL, Didenko T, Horst R, Audet M, Stanczak P, McClary KM, Han GW, Jacobson KA, Stevens RC, Wüthrich K. Cell 172 68-80.e12 (2018)
- Thermostabilisation of an agonist-bound conformation of the human adenosine A(2A) receptor. Lebon G, Bennett K, Jazayeri A, Tate CG. J Mol Biol 409 298-310 (2011)
- Membrane cholesterol access into a G-protein-coupled receptor. Guixà-González R, Albasanz JL, Rodriguez-Espigares I, Pastor M, Sanz F, Martí-Solano M, Manna M, Martinez-Seara H, Hildebrand PW, Martín M, Selent J. Nat Commun 8 14505 (2017)
- Molecular Determinants of CGS21680 Binding to the Human Adenosine A2A Receptor. Lebon G, Edwards PC, Leslie AG, Tate CG. Mol Pharmacol 87 907-915 (2015)
- Crystal structure of the adenosine A2A receptor bound to an antagonist reveals a potential allosteric pocket. Sun B, Bachhawat P, Chu ML, Wood M, Ceska T, Sands ZA, Mercier J, Lebon F, Kobilka TS, Kobilka BK. Proc Natl Acad Sci U S A 114 2066-2071 (2017)
- Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation. Lenselink EB, Louvel J, Forti AF, van Veldhoven JPD, de Vries H, Mulder-Krieger T, McRobb FM, Negri A, Goose J, Abel R, van Vlijmen HWT, Wang L, Harder E, Sherman W, IJzerman AP, Beuming T. ACS Omega 1 293-304 (2016)
- Pharmacology and structure of isolated conformations of the adenosine A₂A receptor define ligand efficacy. Bennett KA, Tehan B, Lebon G, Tate CG, Weir M, Marshall FH, Langmead CJ. Mol Pharmacol 83 949-958 (2013)
- CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations. Kim S, Oshima H, Zhang H, Kern NR, Re S, Lee J, Roux B, Sugita Y, Jiang W, Im W. J Chem Theory Comput 16 7207-7218 (2020)
- G protein-coupled receptors: the evolution of structural insight. Gacasan SB, Baker DL, Parrill AL. AIMS Biophys 4 491-527 (2017)
- How Do Short Chain Nonionic Detergents Destabilize G-Protein-Coupled Receptors? Lee S, Mao A, Bhattacharya S, Robertson N, Grisshammer R, Tate CG, Vaidehi N. J Am Chem Soc 138 15425-15433 (2016)
- Quantifying conformational changes in GPCRs: glimpse of a common functional mechanism. Dalton JA, Lans I, Giraldo J. BMC Bioinformatics 16 124 (2015)
- Loss of constitutive activity is correlated with increased thermostability of the human adenosine A2A receptor. Bertheleme N, Singh S, Dowell SJ, Hubbard J, Byrne B. Br J Pharmacol 169 988-998 (2013)
- Molecular modeling, quantum polarized ligand docking and structure-based 3D-QSAR analysis of the imidazole series as dual AT(1) and ET(A) receptor antagonists. Singh KD, Muthusamy K. Acta Pharmacol Sin 34 1592-1606 (2013)
- Dynamic Role of the G Protein in Stabilizing the Active State of the Adenosine A2A Receptor. Lee S, Nivedha AK, Tate CG, Vaidehi N. Structure 27 703-712.e3 (2019)
- Dynamic behavior of the active and inactive states of the adenosine A(2A) receptor. Lee S, Bhattacharya S, Grisshammer R, Tate C, Vaidehi N. J Phys Chem B 118 3355-3365 (2014)
- Rapid Computational Prediction of Thermostabilizing Mutations for G Protein-Coupled Receptors. Bhattacharya S, Lee S, Grisshammer R, Tate CG, Vaidehi N. J Chem Theory Comput 10 5149-5160 (2014)
- Conserved Mechanism of Conformational Stability and Dynamics in G-Protein-Coupled Receptors. Bhattacharya S, Salomon-Ferrer R, Lee S, Vaidehi N. J Chem Theory Comput 12 5575-5584 (2016)
- Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson's Disease. Jaiteh M, Zeifman A, Saarinen M, Svenningsson P, Bréa J, Loza MI, Carlsson J. J Med Chem 61 5269-5278 (2018)
- Insights into adenosine A2A receptor activation through cooperative modulation of agonist and allosteric lipid interactions. Bruzzese A, Dalton JAR, Giraldo J. PLoS Comput Biol 16 e1007818 (2020)
- Mapping the allosteric sites of the A2A adenosine receptor. Caliman AD, Miao Y, McCammon JA. Chem Biol Drug Des 91 5-16 (2018)
- Reconstruction of apo A2A receptor activation pathways reveal ligand-competent intermediates and state-dependent cholesterol hotspots. Lovera S, Cuzzolin A, Kelm S, De Fabritiis G, Sands ZA. Sci Rep 9 14199 (2019)
- How Do Branched Detergents Stabilize GPCRs in Micelles? Lee S, Ghosh S, Jana S, Robertson N, Tate CG, Vaidehi N. Biochemistry 59 2125-2134 (2020)
- Understanding Ligand Binding Selectivity in a Prototypical GPCR Family. Mattedi G, Deflorian F, Mason JS, de Graaf C, Gervasio FL. J Chem Inf Model 59 2830-2836 (2019)
- Human monocyte recognition of adenosine-based cyclic dinucleotides unveils the A2a Gαs protein-coupled receptor tonic inhibition of mitochondrially induced cell death. Tosolini M, Pont F, Bétous D, Ravet E, Ligat L, Lopez F, Poupot M, Poirot M, Pérouzel É, Tiraby G, Verhoeyen E, Fournié JJ. Mol Cell Biol 35 479-495 (2015)
- Communication over the network of binary switches regulates the activation of A2A adenosine receptor. Lee Y, Choi S, Hyeon C. PLoS Comput Biol 11 e1004044 (2015)
- Breakthrough in GPCR Crystallography and Its Impact on Computer-Aided Drug Design. Ciancetta A, Jacobson KA. Methods Mol Biol 1705 45-72 (2018)
- Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study. Cao R, Giorgetti A, Bauer A, Neumaier B, Rossetti G, Carloni P. Molecules 23 E2616 (2018)
- Structure-activity relationships and molecular modeling of 1,2,4-triazoles as adenosine receptor antagonists. Carlsson J, Tosh DK, Phan K, Gao ZG, Jacobson KA. ACS Med Chem Lett 3 715-720 (2012)
- Ultraslow Water-Mediated Transmembrane Interactions Regulate the Activation of A2A Adenosine Receptor. Lee Y, Kim S, Choi S, Hyeon C. Biophys J 111 1180-1191 (2016)
- Synthesis, biological activity and molecular modelling studies of tricyclic alkylimidazo-, pyrimido- and diazepinopurinediones. Drabczyńska A, Karcz T, Szymańska E, Köse M, Müller CE, Paskaleva M, Karolak-Wojciechowska J, Handzlik J, Yuzlenko O, Kieć-Kononowicz K. Purinergic Signal 9 395-414 (2013)
- Impact of protein-ligand solvation and desolvation on transition state thermodynamic properties of adenosine A2A ligand binding kinetics. Deganutti G, Zhukov A, Deflorian F, Federico S, Spalluto G, Cooke RM, Moro S, Mason JS, Bortolato A. In Silico Pharmacol 5 16 (2017)
- In Silico Studies Targeting G-protein Coupled Receptors for Drug Research Against Parkinson's Disease. Lemos A, Melo R, Preto AJ, Almeida JG, Moreira IS, Dias Soeiro Cordeiro MN. Curr Neuropharmacol 16 786-848 (2018)
- Structural features embedded in G protein-coupled receptor co-crystal structures are key to their success in virtual screening. Coudrat T, Christopoulos A, Sexton PM, Wootten D. PLoS One 12 e0174719 (2017)
- Conjugable A3 adenosine receptor antagonists for the development of functionalized ligands and their use in fluorescent probes. Federico S, Margiotta E, Moro S, Kozma E, Gao ZG, Jacobson KA, Spalluto G. Eur J Med Chem 186 111886 (2020)
- Case Reports Implementing the "Best Template Searching" tool into Adenosiland platform. Floris M, Sabbadin D, Ciancetta A, Medda R, Cuzzolin A, Moro S. In Silico Pharmacol 1 25 (2013)
- Repurposing of Omarigliptin as a Neuroprotective Agent Based on Docking with A2A Adenosine and AChE Receptors, Brain GLP-1 Response and Its Brain/Plasma Concentration Ratio after 28 Days Multiple Doses in Rats Using LC-MS/MS. Ayoub BM, Michel HE, Mowaka S, Hendy MS, Tadros MM. Molecules 26 889 (2021)
- Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology. Kampen S, Duy Vo D, Zhang X, Panel N, Yang Y, Jaiteh M, Matricon P, Svenningsson P, Brea J, Loza MI, Kihlberg J, Carlsson J. Angew Chem Int Ed Engl 60 18022-18030 (2021)
- A benchmark study of loop modeling methods applied to G protein-coupled receptors. Wink LH, Baker DL, Cole JA, Parrill AL. J Comput Aided Mol Des 33 573-595 (2019)
- Fusing Docking Scoring Functions Improves the Virtual Screening Performance for Discovering Parkinson's Disease Dual Target Ligands. Perez-Castillo Y, Helguera AM, Cordeiro MNDS, Tejera E, Paz-Y-Mino C, Sanchez-Rodriguez A, Borges F, Cruz-Monteagudo M. Curr Neuropharmacol 15 1107-1116 (2017)
- Heterodimer of A2A and Oxytocin Receptors Regulating Glutamate Release in Adult Striatal Astrocytes. Amato S, Averna M, Guidolin D, Pedrazzi M, Pelassa S, Capraro M, Passalacqua M, Bozzo M, Gatta E, Anderlini D, Maura G, Agnati LF, Cervetto C, Marcoli M. Int J Mol Sci 23 2326 (2022)
- Ligand modulation of the conformational dynamics of the A2A adenosine receptor revealed by single-molecule fluorescence. Fernandes DD, Neale C, Gomes GW, Li Y, Malik A, Pandey A, Orazietti AP, Wang X, Ye L, Scott Prosser R, Gradinaru CC. Sci Rep 11 5910 (2021)
- Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidines to develop functionalized ligands to target adenosine receptors: fluorescent ligands as an example. Federico S, Margiotta E, Paoletta S, Kachler S, Klotz KN, Jacobson KA, Pastorin G, Moro S, Spalluto G. Medchemcomm 10 1094-1108 (2019)
- Alignment independent 3D-QSAR studies and molecular dynamics simulations for the identification of potent and selective S1P1 receptor agonists. Alizadeh AA, Jafari B, Dastmalchi S. J Mol Graph Model 94 107459 (2020)
- Anionic phospholipids control mechanisms of GPCR-G protein recognition. Thakur N, Ray AP, Sharp L, Jin B, Duong A, Pour NG, Obeng S, Wijesekara AV, Gao ZG, McCurdy CR, Jacobson KA, Lyman E, Eddy MT. Nat Commun 14 794 (2023)
- Chemoinformatics Profiling of the Chromone Nucleus as a MAO-B/A2AAR Dual Binding Scaffold. Cruz-Monteagudo M, Borges F, Cordeiro MNDS, Helguera AM, Tejera E, Paz-Y-Mino C, Sanchez-Rodriguez A, Perera-Sardina Y, Perez-Castillo Y. Curr Neuropharmacol 15 1117-1135 (2017)
- Prediction of Conformation Specific Thermostabilizing Mutations for Class A G Protein-Coupled Receptors. Jana S, Ghosh S, Muk S, Levy B, Vaidehi N. J Chem Inf Model 59 3744-3754 (2019)
- Sub-millisecond conformational dynamics of the A2A adenosine receptor revealed by single-molecule FRET. Maslov I, Volkov O, Khorn P, Orekhov P, Gusach A, Kuzmichev P, Gerasimov A, Luginina A, Coucke Q, Bogorodskiy A, Gordeliy V, Wanninger S, Barth A, Mishin A, Hofkens J, Cherezov V, Gensch T, Hendrix J, Borshchevskiy V. Commun Biol 6 362 (2023)
- The Novel Application of Geometric Morphometrics with Principal Component Analysis to Existing G Protein-Coupled Receptor (GPCR) Structures. Wiseman DN, Samra N, Román Lara MM, Penrice SC, Goddard AD. Pharmaceuticals (Basel) 14 953 (2021)
- Trapping small caffeine in a large GPCR pocket. Xu F, Stevens RC. Structure 19 1204-1207 (2011)
- Arginine 199 and leucine 208 have key roles in the control of adenosine A2A receptor signalling function. Bertheleme N, Strege A, Bunting SE, Dowell SJ, Byrne B. PLoS One 9 e89613 (2014)
- Biophysical insights into OR2T7: Investigation of a potential prognostic marker for glioblastoma. Sharp AK, Newman D, Libonate G, Borns-Stern M, Bevan DR, Brown AM, Anandakrishnan R. Biophys J 121 3706-3718 (2022)
- SINAPs: A Software Tool for Analysis and Visualization of Interaction Networks of Molecular Dynamics Simulations. Bedart C, Renault N, Chavatte P, Porcherie A, Lachgar A, Capron M, Farce A. J Chem Inf Model 62 1425-1436 (2022)
- State-Targeting Stabilization of Adenosine A2A Receptor by Fusing a Custom-Made De Novo Designed α-Helical Protein. Mitsumoto M, Sugaya K, Kazama K, Nakano R, Kosugi T, Murata T, Koga N. Int J Mol Sci 22 12906 (2021)
- Structural Insights into Selective Ligand-Receptor Interactions Leading to Receptor Inactivation Utilizing Selective Melanocortin 3 Receptor Antagonists. Cai M, Marelli UK, Mertz B, Beck JG, Opperer F, Rechenmacher F, Kessler H, Hruby VJ. Biochemistry 56 4201-4209 (2017)
- Unifying view of mechanical and functional hotspots across class A GPCRs. Ponzoni L, Rossetti G, Maggi L, Giorgetti A, Carloni P, Micheletti C. PLoS Comput Biol 13 e1005381 (2017)
- research-article Anionic Phospholipids Control Mechanisms of GPCR-G Protein Recognition. Thakur N, Ray AP, Sharp L, Jin B, Duong A, Pour NG, Obeng S, Wijesekara AV, Gao ZG, McCurdy CR, Jacobson KA, Lyman E, Eddy MT. bioRxiv 2023.01.11.523010 (2023)
- Sequence coevolution and structure stabilization modulate olfactory receptor expression. Ghosh S, de March CA, Branciamore S, Kaleem S, Matsunami H, Vaidehi N. Biophys J 121 830-840 (2022)
- Systematic analyses of the sequence conservation and ligand interaction patterns of purinergic P1 and P2Y receptors provide a structural basis for receptor selectivity. Han R, Yoon H, Yoo J, Lee Y. Comput Struct Biotechnol J 21 889-898 (2023)
- Two-Dimensional NMR Spectroscopy of the G Protein-Coupled Receptor A2AAR in Lipid Nanodiscs. Guo C, Yang L, Liu Z, Liu D, Wüthrich K. Molecules 28 5419 (2023)
Reviews citing this publication (71)
- Molecular signatures of G-protein-coupled receptors. Venkatakrishnan AJ, Deupi X, Lebon G, Tate CG, Schertler GF, Babu MM. Nature 494 185-194 (2013)
- Microbial and animal rhodopsins: structures, functions, and molecular mechanisms. Ernst OP, Lodowski DT, Elstner M, Hegemann P, Brown LS, Kandori H. Chem Rev 114 126-163 (2014)
- Restructuring G-protein- coupled receptor activation. Audet M, Bouvier M. Cell 151 14-23 (2012)
- The GPCR Network: a large-scale collaboration to determine human GPCR structure and function. Stevens RC, Cherezov V, Katritch V, Abagyan R, Kuhn P, Rosen H, Wüthrich K. Nat Rev Drug Discov 12 25-34 (2013)
- Caffeine: cognitive and physical performance enhancer or psychoactive drug? Cappelletti S, Piacentino D, Sani G, Aromatario M. Curr Neuropharmacol 13 71-88 (2015)
- Sphingosine-1-phosphate and its receptors: structure, signaling, and influence. Rosen H, Stevens RC, Hanson M, Roberts E, Oldstone MB. Annu Rev Biochem 82 637-662 (2013)
- Surface plasmon resonance spectroscopy for characterisation of membrane protein-ligand interactions and its potential for drug discovery. Patching SG. Biochim Biophys Acta 1838 43-55 (2014)
- The significance of G protein-coupled receptor crystallography for drug discovery. Salon JA, Lodowski DT, Palczewski K. Pharmacol Rev 63 901-937 (2011)
- Unifying family A GPCR theories of activation. Tehan BG, Bortolato A, Blaney FE, Weir MP, Mason JS. Pharmacol Ther 143 51-60 (2014)
- GPCR drug discovery: integrating solution NMR data with crystal and cryo-EM structures. Shimada I, Ueda T, Kofuku Y, Eddy MT, Wüthrich K. Nat Rev Drug Discov 18 59-82 (2019)
- Methodological advances: the unsung heroes of the GPCR structural revolution. Ghosh E, Kumari P, Jaiman D, Shukla AK. Nat Rev Mol Cell Biol 16 69-81 (2015)
- Using caffeine and other adenosine receptor antagonists and agonists as therapeutic tools against neurodegenerative diseases: a review. Rivera-Oliver M, Díaz-Ríos M. Life Sci 101 1-9 (2014)
- G protein-coupled adenosine (P1) and P2Y receptors: ligand design and receptor interactions. Jacobson KA, Balasubramanian R, Deflorian F, Gao ZG. Purinergic Signal 8 419-436 (2012)
- Structural features of the G-protein/GPCR interactions. Moreira IS. Biochim Biophys Acta 1840 16-33 (2014)
- Structure-Bioactivity Relationships of Methylxanthines: Trying to Make Sense of All the Promises and the Drawbacks. Monteiro JP, Alves MG, Oliveira PF, Silva BM. Molecules 21 E974 (2016)
- Biased agonism at G protein-coupled receptors: the promise and the challenges--a medicinal chemistry perspective. Shonberg J, Lopez L, Scammells PJ, Christopoulos A, Capuano B, Lane JR. Med Res Rev 34 1286-1330 (2014)
- How Can Mutations Thermostabilize G-Protein-Coupled Receptors? Vaidehi N, Grisshammer R, Tate CG. Trends Pharmacol Sci 37 37-46 (2016)
- History and perspectives of A2A adenosine receptor antagonists as potential therapeutic agents. Preti D, Baraldi PG, Moorman AR, Borea PA, Varani K. Med Res Rev 35 790-848 (2015)
- From G Protein-coupled Receptor Structure Resolution to Rational Drug Design. Jazayeri A, Dias JM, Marshall FH. J Biol Chem 290 19489-19495 (2015)
- Stabilizing membrane proteins through protein engineering. Scott DJ, Kummer L, Tremmel D, Plückthun A. Curr Opin Chem Biol 17 427-435 (2013)
- Structural determinants of arrestin functions. Gurevich VV, Gurevich EV. Prog Mol Biol Transl Sci 118 57-92 (2013)
- Adenosine signaling in striatal circuits and alcohol use disorders. Nam HW, Bruner RC, Choi DS. Mol Cells 36 195-202 (2013)
- Large-scale production and protein engineering of G protein-coupled receptors for structural studies. Milić D, Veprintsev DB. Front Pharmacol 6 66 (2015)
- Emerging opportunities for allosteric modulation of G-protein coupled receptors. Wang CI, Lewis RJ. Biochem Pharmacol 85 153-162 (2013)
- Active state structures of G protein-coupled receptors highlight the similarities and differences in the G protein and arrestin coupling interfaces. Carpenter B, Tate CG. Curr Opin Struct Biol 45 124-132 (2017)
- Moonlighting adenosine deaminase: a target protein for drug development. Cortés A, Gracia E, Moreno E, Mallol J, Lluís C, Canela EI, Casadó V. Med Res Rev 35 85-125 (2015)
- Structure-based and fragment-based GPCR drug discovery. Andrews SP, Brown GA, Christopher JA. ChemMedChem 9 256-275 (2014)
- From atomic structures to neuronal functions of g protein-coupled receptors. Palczewski K, Orban T. Annu Rev Neurosci 36 139-164 (2013)
- Ice breaking in GPCR structural biology. Zhao Q, Wu BL. Acta Pharmacol Sin 33 324-334 (2012)
- Relevance of rhodopsin studies for GPCR activation. Deupi X. Biochim Biophys Acta 1837 674-682 (2014)
- Bioactive micronutrients in coffee: recent analytical approaches for characterization and quantification. Nuhu AA. ISRN Nutr 2014 384230 (2014)
- Discovery of Molecular Therapeutics for Glaucoma: Challenges, Successes, and Promising Directions. Donegan RK, Lieberman RL. J Med Chem 59 788-809 (2016)
- A Molecular Pharmacologist's Guide to G Protein-Coupled Receptor Crystallography. Piscitelli CL, Kean J, de Graaf C, Deupi X. Mol Pharmacol 88 536-551 (2015)
- Adenosine A2A receptor antagonists: from caffeine to selective non-xanthines. Jacobson KA, Gao ZG, Matricon P, Eddy MT, Carlsson J. Br J Pharmacol 179 3496-3511 (2022)
- Characterization of the dynamic events of GPCRs by automated computational simulations. Gutiérrez-de-Terán H, Bello X, Rodríguez D. Biochem Soc Trans 41 205-212 (2013)
- Molecular pharmacology of metabotropic receptors targeted by neuropsychiatric drugs. Roth BL. Nat Struct Mol Biol 26 535-544 (2019)
- Compound activity prediction using models of binding pockets or ligand properties in 3D. Kufareva I, Chen YC, Ilatovskiy AV, Abagyan R. Curr Top Med Chem 12 1869-1882 (2012)
- Generation of functional antibodies for mammalian membrane protein crystallography. Hino T, Iwata S, Murata T. Curr Opin Struct Biol 23 563-568 (2013)
- Intracellular Receptor Modulation: Novel Approach to Target GPCRs. Ortiz Zacarías NV, Lenselink EB, IJzerman AP, Handel TM, Heitman LH. Trends Pharmacol Sci 39 547-559 (2018)
- New approaches towards the understanding of integral membrane proteins: A structural perspective on G protein-coupled receptors. Grisshammer R. Protein Sci 26 1493-1504 (2017)
- Targeting adenosine A2A receptor antagonism for treatment of cancer. Congreve M, Brown GA, Borodovsky A, Lamb ML. Expert Opin Drug Discov 13 997-1003 (2018)
- Unlocking the secrets of the gatekeeper: methods for stabilizing and crystallizing GPCRs. Bertheleme N, Chae PS, Singh S, Mossakowska D, Hann MM, Smith KJ, Hubbard JA, Dowell SJ, Byrne B. Biochim Biophys Acta 1828 2583-2591 (2013)
- Structure-based approaches to ligands for G-protein-coupled adenosine and P2Y receptors, from small molecules to nanoconjugates. Jacobson KA. J Med Chem 56 3749-3767 (2013)
- Design of Next-Generation G Protein-Coupled Receptor Drugs: Linking Novel Pharmacology and In Vivo Animal Models. Bradley SJ, Tobin AB. Annu Rev Pharmacol Toxicol 56 535-559 (2016)
- Coronary physiology assessment in the catheterization laboratory. Díez-Delhoyo F, Gutiérrez-Ibañes E, Loughlin G, Sanz-Ruiz R, Vázquez-Álvarez ME, Sarnago-Cebada F, Angulo-Llanos R, Casado-Plasencia A, Elízaga J, Fernández Avilés Diáz F. World J Cardiol 7 525-538 (2015)
- Pharmacological potential of methylxanthines: Retrospective analysis and future expectations. Monteiro J, Alves MG, Oliveira PF, Silva BM. Crit Rev Food Sci Nutr 59 2597-2625 (2019)
- John Daly Lecture: Structure-guided Drug Design for Adenosine and P2Y Receptors. Jacobson KA, Gao ZG, Paoletta S, Kiselev E, Chakraborty S, Jayasekara PS, Balasubramanian R, Tosh DK. Comput Struct Biotechnol J 13 286-298 (2015)
- Structure and function of G protein-coupled receptor oligomers: implications for drug discovery. Schonenbach NS, Hussain S, O'Malley MA. Wiley Interdiscip Rev Nanomed Nanobiotechnol 7 408-427 (2015)
- The relaxin family peptide receptor 1 (RXFP1): An emerging player in human health and disease. Chen TY, Li X, Hung CH, Bahudhanapati H, Tan J, Kass DJ, Zhang Y. Mol Genet Genomic Med 8 e1194 (2020)
- Activation processes in ligand-activated G protein-coupled receptors: A case study of the adenosine A2A receptor. Prosser RS, Ye L, Pandey A, Orazietti A. Bioessays 39 (2017)
- Modeling of mammalian olfactory receptors and docking of odorants. Launay G, Sanz G, Pajot-Augy E, Gibrat JF. Biophys Rev 4 255-269 (2012)
- Natural product modulators of human sensations and mood: molecular mechanisms and therapeutic potential. Pluskal T, Weng JK. Chem Soc Rev 47 1592-1637 (2018)
- [G protein-coupled receptors in the spotlight]. Lebon G, Tate CG. Med Sci (Paris) 28 876-882 (2012)
- Molecular Dynamics Simulations of Adenosine Receptors: Advances, Applications and Trends. Al-Shar'i NA, Al-Balas QA. Curr Pharm Des 25 783-816 (2019)
- Structures and Dynamics of Native-State Transmembrane Protein Targets and Bound Lipids. Overduin M, Trieber C, Prosser RS, Picard LP, Sheff JG. Membranes (Basel) 11 451 (2021)
- Role of Cardiac A2A Receptors Under Normal and Pathophysiological Conditions. Boknik P, Eskandar J, Hofmann B, Zimmermann N, Neumann J, Gergs U. Front Pharmacol 11 627838 (2020)
- X-ray structural information of GPCRs in drug design: what are the limitations and where do we go? Topiol S. Expert Opin Drug Discov 8 607-620 (2013)
- The role of experimental and computational structural approaches in 7TM drug discovery. Topiol S, Sabio M. Expert Opin Drug Discov 10 1071-1084 (2015)
- The use of conformationally thermostabilised GPCRs in drug discovery: application to fragment, structure and biophysical techniques. Tehan BG, Christopher JA. Curr Opin Pharmacol 30 8-13 (2016)
- Invited review: GPCR structural characterization: Using fragments as building blocks to determine a complete structure. Cohen LS, Fracchiolla KE, Becker J, Naider F. Biopolymers 102 223-243 (2014)
- The Pharmacological Potential of Adenosine A2A Receptor Antagonists for Treating Parkinson's Disease. Mori A, Chen JF, Uchida S, Durlach C, King SM, Jenner P. Molecules 27 2366 (2022)
- Vas deferens neuro-effector junction: from kymographic tracings to structural biology principles. Navarrete LC, Barrera NP, Huidobro-Toro JP. Auton Neurosci 185 8-28 (2014)
- Fragment-based lead discovery on G-protein-coupled receptors. Visegrády A, Keserű GM. Expert Opin Drug Discov 8 811-820 (2013)
- Engineering of Challenging G Protein-Coupled Receptors for Structure Determination and Biophysical Studies. Waltenspühl Y, Ehrenmann J, Klenk C, Plückthun A. Molecules 26 1465 (2021)
- Novel approaches for targeting the adenosine A2A receptor. Yuan G, Gedeon NG, Jankins TC, Jones GB. Expert Opin Drug Discov 10 63-80 (2015)
- New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova. Ciancetta A, Cuzzolin A, Deganutti G, Sturlese M, Salmaso V, Cristiani A, Sabbadin D, Moro S. Mol Inform 35 440-448 (2016)
- Recent Advances in the In-silico Structure-based and Ligand-based Approaches for the Design and Discovery of Agonists and Antagonists of A2A Adenosine Receptor. Agrawal N, Chandrasekaran B, Al-Aboudi A. Curr Pharm Des 25 774-782 (2019)
- Molecular Simulations and Drug Discovery of Adenosine Receptors. Wang J, Bhattarai A, Do HN, Akhter S, Miao Y. Molecules 27 2054 (2022)
- Molecular modeling of vasopressin receptor and in silico screening of V1b receptor antagonists. Hagiwara Y, Ohno K, Kamohara M, Takasaki J, Watanabe T, Fukunishi Y, Nakamura H, Orita M. Expert Opin Drug Discov 8 951-964 (2013)
- Molecular Biophysics of Class A G Protein Coupled Receptors-Lipids Interactome at a Glance-Highlights from the A2A Adenosine Receptor. Tzortzini E, Kolocouris A. Biomolecules 13 957 (2023)
- Theoretical identification of thermostabilizing amino acid mutations for G-protein-coupled receptors. Murata T, Yasuda S, Hayashi T, Kinoshita M. Biophys Rev 12 323-332 (2020)
Articles citing this publication (144)
- Structural basis for allosteric regulation of GPCRs by sodium ions. Liu W, Chun E, Thompson AA, Chubukov P, Xu F, Katritch V, Han GW, Roth CB, Heitman LH, IJzerman AP, Cherezov V, Stevens RC. Science 337 232-236 (2012)
- Structure of the adenosine A(2A) receptor bound to an engineered G protein. Carpenter B, Nehmé R, Warne T, Leslie AG, Tate CG. Nature 536 104-107 (2016)
- Activation of the A2A adenosine G-protein-coupled receptor by conformational selection. Ye L, Van Eps N, Zimmer M, Ernst OP, Prosser RS. Nature 533 265-268 (2016)
- G-protein-coupled receptor inactivation by an allosteric inverse-agonist antibody. Hino T, Arakawa T, Iwanari H, Yurugi-Kobayashi T, Ikeda-Suno C, Nakada-Nakura Y, Kusano-Arai O, Weyand S, Shimamura T, Nomura N, Cameron AD, Kobayashi T, Hamakubo T, Iwata S, Murata T. Nature 482 237-240 (2012)
- Discovery of 1,2,4-triazine derivatives as adenosine A(2A) antagonists using structure based drug design. Congreve M, Andrews SP, Doré AS, Hollenstein K, Hurrell E, Langmead CJ, Mason JS, Ng IW, Tehan B, Zhukov A, Weir M, Marshall FH. J Med Chem 55 1898-1903 (2012)
- Structure of the Adenosine A1 Receptor Reveals the Basis for Subtype Selectivity. Glukhova A, Thal DM, Nguyen AT, Vecchio EA, Jörg M, Scammells PJ, May LT, Sexton PM, Christopoulos A. Cell 168 867-877.e13 (2017)
- Cryo-EM structure of the adenosine A2A receptor coupled to an engineered heterotrimeric G protein. García-Nafría J, Lee Y, Bai X, Carpenter B, Tate CG. Elife 7 e35946 (2018)
- The 2.1 Å resolution structure of cyanopindolol-bound β1-adrenoceptor identifies an intramembrane Na+ ion that stabilises the ligand-free receptor. Miller-Gallacher JL, Nehmé R, Warne T, Edwards PC, Schertler GF, Leslie AG, Tate CG. PLoS One 9 e92727 (2014)
- Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity. Cheng RKY, Segala E, Robertson N, Deflorian F, Doré AS, Errey JC, Fiez-Vandal C, Marshall FH, Cooke RM. Structure 25 1275-1285.e4 (2017)
- Effects of caffeine on the human circadian clock in vivo and in vitro. Burke TM, Markwald RR, McHill AW, Chinoy ED, Snider JA, Bessman SC, Jung CM, O'Neill JS, Wright KP. Sci Transl Med 7 305ra146 (2015)
- Allosteric interactions between agonists and antagonists within the adenosine A2A receptor-dopamine D2 receptor heterotetramer. Bonaventura J, Navarro G, Casadó-Anguera V, Azdad K, Rea W, Moreno E, Brugarolas M, Mallol J, Canela EI, Lluís C, Cortés A, Volkow ND, Schiffmann SN, Ferré S, Casadó V. Proc Natl Acad Sci U S A 112 E3609-18 (2015)
- The role of a sodium ion binding site in the allosteric modulation of the A(2A) adenosine G protein-coupled receptor. Gutiérrez-de-Terán H, Massink A, Rodríguez D, Liu W, Han GW, Joseph JS, Katritch I, Heitman LH, Xia L, Ijzerman AP, Cherezov V, Katritch V, Stevens RC. Structure 21 2175-2185 (2013)
- Selectivity is species-dependent: Characterization of standard agonists and antagonists at human, rat, and mouse adenosine receptors. Alnouri MW, Jepards S, Casari A, Schiedel AC, Hinz S, Müller CE. Purinergic Signal 11 389-407 (2015)
- Ligand-dependent activation and deactivation of the human adenosine A(2A) receptor. Li J, Jonsson AL, Beuming T, Shelley JC, Voth GA. J Am Chem Soc 135 8749-8759 (2013)
- Adenosine transporter ENT1 regulates the acquisition of goal-directed behavior and ethanol drinking through A2A receptor in the dorsomedial striatum. Nam HW, Hinton DJ, Kang NY, Kim T, Lee MR, Oliveros A, Adams C, Ruby CL, Choi DS. J Neurosci 33 4329-4338 (2013)
- Differences in allosteric communication pipelines in the inactive and active states of a GPCR. Bhattacharya S, Vaidehi N. Biophys J 107 422-434 (2014)
- Predictions for cholesterol interaction sites on the A2A adenosine receptor. Lee JY, Lyman E. J Am Chem Soc 134 16512-16515 (2012)
- Membrane protein structure determination using crystallography and lipidic mesophases: recent advances and successes. Caffrey M, Li D, Dukkipati A. Biochemistry 51 6266-6288 (2012)
- A mutagenesis and screening strategy to generate optimally thermostabilized membrane proteins for structural studies. Magnani F, Serrano-Vega MJ, Shibata Y, Abdul-Hussein S, Lebon G, Miller-Gallacher J, Singhal A, Strege A, Thomas JA, Tate CG. Nat Protoc 11 1554-1571 (2016)
- A2A adenosine receptor functional states characterized by 19F-NMR. Sušac L, Eddy MT, Didenko T, Stevens RC, Wüthrich K. Proc Natl Acad Sci U S A 115 12733-12738 (2018)
- Delineating the conformational landscape of the adenosine A2A receptor during G protein coupling. Huang SK, Pandey A, Tran DP, Villanueva NL, Kitao A, Sunahara RK, Sljoka A, Prosser RS. Cell 184 1884-1894.e14 (2021)
- Protein-ligand binding with the coarse-grained Martini model. Souza PCT, Thallmair S, Conflitti P, Ramírez-Palacios C, Alessandri R, Raniolo S, Limongelli V, Marrink SJ. Nat Commun 11 3714 (2020)
- Molecular Basis of Ligand Dissociation from the Adenosine A2A Receptor. Guo D, Pan AC, Dror RO, Mocking T, Liu R, Heitman LH, Shaw DE, IJzerman AP. Mol Pharmacol 89 485-491 (2016)
- The importance of ligands for G protein-coupled receptor stability. Zhang X, Stevens RC, Xu F. Trends Biochem Sci 40 79-87 (2015)
- Small molecule AZD4635 inhibitor of A2AR signaling rescues immune cell function including CD103+ dendritic cells enhancing anti-tumor immunity. Borodovsky A, Barbon CM, Wang Y, Ye M, Prickett L, Chandra D, Shaw J, Deng N, Sachsenmeier K, Clarke JD, Linghu B, Brown GA, Brown J, Congreve M, Cheng RK, Dore AS, Hurrell E, Shao W, Woessner R, Reimer C, Drew L, Fawell S, Schuller AG, Mele DA. J Immunother Cancer 8 e000417 (2020)
- Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals. Rucktooa P, Cheng RKY, Segala E, Geng T, Errey JC, Brown GA, Cooke RM, Marshall FH, Doré AS. Sci Rep 8 41 (2018)
- Identification of Two New Cholesterol Interaction Sites on the A2A Adenosine Receptor. Rouviere E, Arnarez C, Yang L, Lyman E. Biophys J 113 2415-2424 (2017)
- W246(6.48) opens a gate for a continuous intrinsic water pathway during activation of the adenosine A2A receptor. Yuan S, Hu Z, Filipek S, Vogel H. Angew Chem Int Ed Engl 54 556-559 (2015)
- Engineering an ultra-thermostable β(1)-adrenoceptor. Miller JL, Tate CG. J Mol Biol 413 628-638 (2011)
- Molecular Evidence of Adenosine Deaminase Linking Adenosine A2A Receptor and CD26 Proteins. Moreno E, Canet J, Gracia E, Lluís C, Mallol J, Canela EI, Cortés A, Casadó V. Front Pharmacol 9 106 (2018)
- Extracellular Loop 2 of the Adenosine A1 Receptor Has a Key Role in Orthosteric Ligand Affinity and Agonist Efficacy. Nguyen AT, Baltos JA, Thomas T, Nguyen TD, Muñoz LL, Gregory KJ, White PJ, Sexton PM, Christopoulos A, May LT. Mol Pharmacol 90 703-714 (2016)
- Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding. Keränen H, Gutiérrez-de-Terán H, Åqvist J. PLoS One 9 e108492 (2014)
- β2-Adrenergic Receptor Conformational Response to Fusion Protein in the Third Intracellular Loop. Eddy MT, Didenko T, Stevens RC, Wüthrich K. Structure 24 2190-2197 (2016)
- Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor. Rodríguez D, Gao ZG, Moss SM, Jacobson KA, Carlsson J. J Chem Inf Model 55 550-563 (2015)
- Role of the Second Extracellular Loop of the Adenosine A1 Receptor on Allosteric Modulator Binding, Signaling, and Cooperativity. Nguyen AT, Vecchio EA, Thomas T, Nguyen TD, Aurelio L, Scammells PJ, White PJ, Sexton PM, Gregory KJ, May LT, Christopoulos A. Mol Pharmacol 90 715-725 (2016)
- Agonist dynamics and conformational selection during microsecond simulations of the A(2A) adenosine receptor. Lee JY, Lyman E. Biophys J 102 2114-2120 (2012)
- Computationally-predicted CB1 cannabinoid receptor mutants show distinct patterns of salt-bridges that correlate with their level of constitutive activity reflected in G protein coupling levels, thermal stability, and ligand binding. Ahn KH, Scott CE, Abrol R, Goddard WA, Kendall DA. Proteins 81 1304-1317 (2013)
- Structure-Activity Analysis of Biased Agonism at the Human Adenosine A3 Receptor. Baltos JA, Paoletta S, Nguyen AT, Gregory KJ, Tosh DK, Christopoulos A, Jacobson KA, May LT. Mol Pharmacol 90 12-22 (2016)
- The second extracellular loop of GPCRs determines subtype-selectivity and controls efficacy as evidenced by loop exchange study at A2 adenosine receptors. Seibt BF, Schiedel AC, Thimm D, Hinz S, Sherbiny FF, Müller CE. Biochem Pharmacol 85 1317-1329 (2013)
- Membrane cholesterol depletion reduces downstream signaling activity of the adenosine A2A receptor. McGraw C, Yang L, Levental I, Lyman E, Robinson AS. Biochim Biophys Acta Biomembr 1861 760-767 (2019)
- Molecular basis for dramatic changes in cannabinoid CB1 G protein-coupled receptor activation upon single and double point mutations. Scott CE, Abrol R, Ahn KH, Kendall DA, Goddard WA. Protein Sci 22 101-113 (2013)
- Optimising the combination of thermostabilising mutations in the neurotensin receptor for structure determination. Shibata Y, Gvozdenovic-Jeremic J, Love J, Kloss B, White JF, Grisshammer R, Tate CG. Biochim Biophys Acta 1828 1293-1301 (2013)
- Alpha-bulges in G protein-coupled receptors. van der Kant R, Vriend G. Int J Mol Sci 15 7841-7864 (2014)
- Structure-guided discovery of a single-domain antibody agonist against human apelin receptor. Ma Y, Ding Y, Song X, Ma X, Li X, Zhang N, Song Y, Sun Y, Shen Y, Zhong W, Hu LA, Ma Y, Zhang MY. Sci Adv 6 eaax7379 (2020)
- Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site. Matricon P, Ranganathan A, Warnick E, Gao ZG, Rudling A, Lambertucci C, Marucci G, Ezzati A, Jaiteh M, Dal Ben D, Jacobson KA, Carlsson J. Sci Rep 7 6398 (2017)
- Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A(1), A (2A), A (2B), and A (3) receptor antagonists. Sirci F, Goracci L, Rodríguez D, van Muijlwijk-Koezen J, Gutiérrez-de-Terán H, Mannhold R. J Comput Aided Mol Des 26 1247-1266 (2012)
- Monoclonal anti-β1-adrenergic receptor antibodies activate G protein signaling in the absence of β-arrestin recruitment. Hutchings CJ, Cseke G, Osborne G, Woolard J, Zhukov A, Koglin M, Jazayeri A, Pandya-Pathak J, Langmead CJ, Hill SJ, Weir M, Marshall FH. MAbs 6 246-261 (2014)
- Improving the apo-state detergent stability of NTS1 with CHESS for pharmacological and structural studies. Scott DJ, Kummer L, Egloff P, Bathgate RA, Plückthun A. Biochim Biophys Acta 1838 2817-2824 (2014)
- Uncovering caffeine's adenosine A2A receptor inverse agonism in experimental parkinsonism. Fernández-Dueñas V, Gómez-Soler M, López-Cano M, Taura JJ, Ledent C, Watanabe M, Jacobson KA, Vilardaga JP, Ciruela F. ACS Chem Biol 9 2496-2501 (2014)
- AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein-Ligand Association. Cuzzolin A, Deganutti G, Salmaso V, Sturlese M, Moro S. ChemMedChem 13 522-531 (2018)
- Oligomeric Receptor Complexes and Their Allosteric Receptor-Receptor Interactions in the Plasma Membrane Represent a New Biological Principle for Integration of Signals in the CNS. Borroto-Escuela DO, Fuxe K. Front Mol Neurosci 12 230 (2019)
- Programmable nanoscaffolds that control ligand display to a G-protein-coupled receptor in membranes to allow dissection of multivalent effects. Dix AV, Moss SM, Phan K, Hoppe T, Paoletta S, Kozma E, Gao ZG, Durell SR, Jacobson KA, Appella DH. J Am Chem Soc 136 12296-12303 (2014)
- A2A Adenosine Receptor Partial Agonism Related to Structural Rearrangements in an Activation Microswitch. Eddy MT, Martin BT, Wüthrich K. Structure 29 170-176.e3 (2021)
- Enabling STD-NMR fragment screening using stabilized native GPCR: A case study of adenosine receptor. Igonet S, Raingeval C, Cecon E, Pučić-Baković M, Lauc G, Cala O, Baranowski M, Perez J, Jockers R, Krimm I, Jawhari A. Sci Rep 8 8142 (2018)
- Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding. Keränen H, Åqvist J, Gutiérrez-de-Terán H. Chem Commun (Camb) 51 3522-3525 (2015)
- The Effects of Sodium Ions on Ligand Binding and Conformational States of G Protein-Coupled Receptors-Insights from Mass Spectrometry. Agasid MT, Sørensen L, Urner LH, Yan J, Robinson CV. J Am Chem Soc 143 4085-4089 (2021)
- 1,3-Dialkyl-substituted tetrahydropyrimido[1,2-f]purine-2,4-diones as multiple target drugs for the potential treatment of neurodegenerative diseases. Koch P, Akkari R, Brunschweiger A, Borrmann T, Schlenk M, Küppers P, Köse M, Radjainia H, Hockemeyer J, Drabczyńska A, Kieć-Kononowicz K, Müller CE. Bioorg Med Chem 21 7435-7452 (2013)
- Antagonist binding and induced conformational dynamics of GPCR A2A adenosine receptor. Pang X, Yang M, Han K. Proteins 81 1399-1410 (2013)
- Defining thermostability of membrane proteins by western blotting. Ashok Y, Nanekar R, Jaakola VP. Protein Eng Des Sel 28 539-542 (2015)
- Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors. Jespers W, Oliveira A, Prieto-Díaz R, Majellaro M, Åqvist J, Sotelo E, Gutiérrez-de-Terán H. Molecules 22 E1945 (2017)
- The Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor Ligands. Kržan M, Vianello R, Maršavelski A, Repič M, Zakšek M, Kotnik K, Fijan E, Mavri J. PLoS One 11 e0154002 (2016)
- Thermostabilization of the β1-adrenergic receptor correlates with increased entropy of the inactive state. Niesen MJ, Bhattacharya S, Grisshammer R, Tate CG, Vaidehi N. J Phys Chem B 117 7283-7291 (2013)
- X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists. Jespers W, Verdon G, Azuaje J, Majellaro M, Keränen H, García-Mera X, Congreve M, Deflorian F, de Graaf C, Zhukov A, Doré AS, Mason JS, Åqvist J, Cooke RM, Sotelo E, Gutiérrez-de-Terán H. Angew Chem Int Ed Engl 59 16536-16543 (2020)
- A new crystal structure fragment-based pharmacophore method for G protein-coupled receptors. Fidom K, Isberg V, Hauser AS, Mordalski S, Lehto T, Bojarski AJ, Gloriam DE. Methods 71 104-112 (2015)
- AutoMap: a tool for analyzing protein-ligand recognition using multiple ligand binding modes. Agostino M, Mancera RL, Ramsland PA, Yuriev E. J Mol Graph Model 40 80-90 (2013)
- Fluorescent probe for high-throughput screening of membrane protein expression. Backmark AE, Olivier N, Snijder A, Gordon E, Dekker N, Ferguson AD. Protein Sci 22 1124-1132 (2013)
- Role of extracellular cysteine residues in the adenosine A2A receptor. De Filippo E, Namasivayam V, Zappe L, El-Tayeb A, Schiedel AC, Müller CE. Purinergic Signal 12 313-329 (2016)
- Structural Diversity in Conserved Regions Like the DRY-Motif among Viral 7TM Receptors-A Consequence of Evolutionary Pressure? Jensen AS, Sparre-Ulrich AH, Davis-Poynter N, Rosenkilde MM. Adv Virol 2012 231813 (2012)
- Supporting the Identification of Novel Fragment-Based Positive Allosteric Modulators Using a Supervised Molecular Dynamics Approach: A Retrospective Analysis Considering the Human A2A Adenosine Receptor as a Key Example. Deganutti G, Moro S. Molecules 22 E818 (2017)
- Discovery of novel dual adenosine A1/A2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking. Wang M, Hou S, Wei Y, Li D, Lin J. PLoS Comput Biol 17 e1008821 (2021)
- Generating thermostabilized agonist-bound GPR40/FFAR1 using virus-like particles and a label-free binding assay. Hirozane Y, Motoyaji T, Maru T, Okada K, Tarui N. Mol Membr Biol 31 168-175 (2014)
- Human adenosine A2A receptor binds calmodulin with high affinity in a calcium-dependent manner. Piirainen H, Hellman M, Tossavainen H, Permi P, Kursula P, Jaakola VP. Biophys J 108 903-917 (2015)
- Insight into the binding mode and the structural features of the pyrimidine derivatives as human A2A adenosine receptor antagonists. Zhang L, Liu T, Wang X, Wang J, Li G, Li Y, Yang L, Wang Y. Biosystems 115 13-22 (2014)
- Investigation of the conformational dynamics of the apo A2A adenosine receptor. Caliman AD, Swift SE, Wang Y, Miao Y, McCammon JA. Protein Sci 24 1004-1012 (2015)
- Ligand-induced conformational changes in a SMALP-encapsulated GPCR. Routledge SJ, Jamshad M, Little HA, Lin YP, Simms J, Thakker A, Spickett CM, Bill RM, Dafforn TR, Poyner DR, Wheatley M. Biochim Biophys Acta Biomembr 1862 183235 (2020)
- Molecular Dynamics Simulations of the Allosteric Modulation of the Adenosine A2A Receptor by a Mini-G Protein. Renault P, Louet M, Marie J, Labesse G, Floquet N. Sci Rep 9 5495 (2019)
- On homology modeling of the M₂ muscarinic acetylcholine receptor subtype. Jakubík J, Randáková A, Doležal V. J Comput Aided Mol Des 27 525-538 (2013)
- Tritium-labeled agonists as tools for studying adenosine A2B receptors. Hinz S, Alnouri WM, Pleiss U, Müller CE. Purinergic Signal 14 223-233 (2018)
- Conformational thermostabilisation of corticotropin releasing factor receptor 1. Kean J, Bortolato A, Hollenstein K, Marshall FH, Jazayeri A. Sci Rep 5 11954 (2015)
- Development of a highly selective allosteric antagonist radioligand for the type 1 cholecystokinin receptor and elucidation of its molecular basis of binding. Dong M, Vattelana AM, Lam PC, Orry AJ, Abagyan R, Christopoulos A, Sexton PM, Haines DR, Miller LJ. Mol Pharmacol 87 130-140 (2015)
- Helix 3 acts as a conformational hinge in Class A GPCR activation: An analysis of interhelical interaction energies in crystal structures. Lans I, Dalton JAR, Giraldo J. J Struct Biol 192 545-553 (2015)
- Novel adenosine A(2A) receptor ligands: a synthetic, functional and computational investigation of selected literature adenosine A(2A) receptor antagonists for extending into extracellular space. Jörg M, Shonberg J, Mak FS, Miller ND, Yuriev E, Scammells PJ, Capuano B. Bioorg Med Chem Lett 23 3427-3433 (2013)
- Simulation and comparative analysis of binding modes of nucleoside and non-nucleoside agonists at the A2B adenosine receptor. Dal Ben D, Buccioni M, Lambertucci C, Thomas A, Volpini R. In Silico Pharmacol 1 24 (2013)
- Supra-physiological efficacy at GPCRs: superstition or super agonists? Langmead CJ, Christopoulos A. Br J Pharmacol 169 353-356 (2013)
- The Model Structures of the Complement Component 5a Receptor (C5aR) Bound to the Native and Engineered hC5a. Sahoo AR, Mishra R, Rana S. Sci Rep 8 2955 (2018)
- Model structures of inactive and peptide agonist bound C5aR: Insights into agonist binding, selectivity and activation. Rana S, Sahoo AR. Biochem Biophys Rep 1 85-96 (2015)
- Similarities and differences in affinity and binding modes of tricyclic pyrimido- and pyrazinoxanthines at human and rat adenosine receptors. Szymańska E, Drabczyńska A, Karcz T, Müller CE, Köse M, Karolak-Wojciechowska J, Fruziński A, Schabikowski J, Doroz-Płonka A, Handzlik J, Kieć-Kononowicz K. Bioorg Med Chem 24 4347-4362 (2016)
- A Strategy Combining Differential Low-Throughput Screening and Virtual Screening (DLS-VS) Accelerating the Discovery of new Modulators for the Orphan GPR34 Receptor. Diaz C, Labit-Le Bouteiller C, Yvon S, Cambon-Kernëis A, Roasio A, Jamme MF, Aries A, Feuillerat C, Perret E, Guette F, Dieu P, Miloux B, Albène D, Hasel N, Kaghad M, Ferran E, Lupker J, Ferrara P. Mol Inform 32 213-229 (2013)
- A yeast screening method to decipher the interaction between the adenosine A2B receptor and the C-terminus of different G protein α-subunits. Liu R, Groenewoud NJ, Peeters MC, Lenselink EB, IJzerman AP. Purinergic Signal 10 441-453 (2014)
- A2AR Binding Kinetics in the Ligand Depletion Regime. McNeely PM, Naranjo AN, Forsten-Williams K, Robinson AS. SLAS Discov 22 166-175 (2017)
- Letter Adenosine A2a receptors form distinct oligomers in protein detergent complexes. Schonenbach NS, Rieth MD, Han S, O'Malley MA. FEBS Lett 590 3295-3306 (2016)
- Full and partial agonists of thromboxane prostanoid receptor unveil fine tuning of receptor superactive conformation and G protein activation. Capra V, Busnelli M, Perenna A, Ambrosio M, Accomazzo MR, Galés C, Chini B, Rovati GE. PLoS One 8 e60475 (2013)
- Identification of destabilizing and stabilizing mutations of Ste2p, a G protein-coupled receptor in Saccharomyces cerevisiae. Zuber J, Danial SA, Connelly SM, Naider F, Dumont ME. Biochemistry 54 1787-1806 (2015)
- Insight of Captagon Abuse by Chemogenomics Knowledgebase-guided Systems Pharmacology Target Mapping Analyses. Wu N, Feng Z, He X, Kwon W, Wang J, Xie XQ. Sci Rep 9 2268 (2019)
- 8-(2-Furyl)adenine derivatives as A₂A adenosine receptor ligands. Dal Ben D, Buccioni M, Lambertucci C, Thomas A, Klotz KN, Federico S, Cacciari B, Spalluto G, Volpini R. Eur J Med Chem 70 525-535 (2013)
- Allosteric Antagonism of the A2A Adenosine Receptor by a Series of Bitopic Ligands. Gao ZG, Toti KS, Campbell R, Suresh RR, Yang H, Jacobson KA. Cells 9 E1200 (2020)
- Binding mode similarity measures for ranking of docking poses: a case study on the adenosine A2A receptor. Anighoro A, Bajorath J. J Comput Aided Mol Des 30 447-456 (2016)
- Binding of the Antagonist Caffeine to the Human Adenosine Receptor hA2AR in Nearly Physiological Conditions. Cao R, Rossetti G, Bauer A, CarIoni P. PLoS One 10 e0126833 (2015)
- Conserved disulfide bond is not essential for the adenosine A2A receptor: Extracellular cysteines influence receptor distribution within the cell and ligand-binding recognition. Naranjo AN, Chevalier A, Cousins GD, Ayettey E, McCusker EC, Wenk C, Robinson AS. Biochim Biophys Acta 1848 603-614 (2015)
- Could the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A2A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from Dockbench. Margiotta E, Deganutti G, Moro S. J Comput Aided Mol Des 32 1337-1346 (2018)
- Fast, Efficient, and Versatile Synthesis of 6-amino-5-carboxamidouracils as Precursors for 8-Substituted Xanthines. Marx D, Wingen LM, Schnakenburg G, Müller CE, Scholz MS. Front Chem 7 56 (2019)
- High-throughput virtual screening of small-molecule inhibitors targeting immune cell checkpoints to discover new immunotherapeutics for human diseases. Singh S, Kumar K, Panda M, Srivastava A, Mishra A, Prajapati VK. Mol Divers 27 729-751 (2023)
- Homo-oligomerization of the human adenosine A2A receptor is driven by the intrinsically disordered C-terminus. Nguyen KDQ, Vigers M, Sefah E, Seppälä S, Hoover JP, Schonenbach NS, Mertz B, O'Malley MA, Han S. Elife 10 e66662 (2021)
- Optimization of 6-heterocyclic-2-(1H-pyrazol-1-yl)-N-(pyridin-2-yl)pyrimidin-4-amine as potent adenosine A2A receptor antagonists for the treatment of Parkinson's disease. Zheng J, Yang Z, Li X, Li L, Ma H, Wang M, Zhang H, Zhen X, Zhang X. ACS Chem Neurosci 5 674-682 (2014)
- Preparation of purified GPCRs for structural studies. Cooke RM, Koglin M, Errey JC, Marshall FH. Biochem Soc Trans 41 185-190 (2013)
- Single Stabilizing Point Mutation Enables High-Resolution Co-Crystal Structures of the Adenosine A2A Receptor with Preladenant Conjugates. Claff T, Klapschinski TA, Tiruttani Subhramanyam UK, Vaaßen VJ, Schlegel JG, Vielmuth C, Voß JH, Labahn J, Müller CE. Angew Chem Int Ed Engl 61 e202115545 (2022)
- 1,2,4-triazolo[1,5-a]quinoxaline derivatives and their simplified analogues as adenosine A₃ receptor antagonists. Synthesis, structure-affinity relationships and molecular modeling studies. Catarzi D, Varano F, Poli D, Squarcialupi L, Betti M, Trincavelli L, Martini C, Dal Ben D, Thomas A, Volpini R, Colotta V. Bioorg Med Chem 23 9-21 (2015)
- A3 adenosine receptor activation mechanisms: molecular dynamics analysis of inactive, active, and fully active states. Ciancetta A, Rubio P, Lieberman DI, Jacobson KA. J Comput Aided Mol Des 33 983-996 (2019)
- Angiotensin II type 1/adenosine A 2A receptor oligomers: a novel target for tardive dyskinesia. Oliveira PA, Dalton JAR, López-Cano M, Ricarte A, Morató X, Matheus FC, Cunha AS, Müller CE, Takahashi RN, Fernández-Dueñas V, Giraldo J, Prediger RD, Ciruela F. Sci Rep 7 1857 (2017)
- Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method. Heifetz A, Morao I, Babu MM, James T, Southey MWY, Fedorov DG, Aldeghi M, Bodkin MJ, Townsend-Nicholson A. J Chem Theory Comput 16 2814-2824 (2020)
- Cholesterol Dependent Activity of the Adenosine A2A Receptor Is Modulated via the Cholesterol Consensus Motif. McGraw C, Koretz KS, Oseid D, Lyman E, Robinson AS. Molecules 27 3529 (2022)
- Conformational Heterogeneity of Intracellular Loop 3 of the μ-opioid G-protein Coupled Receptor. Huang J, Lakkaraju SK, Coop A, MacKerell AD. J Phys Chem B 120 11897-11904 (2016)
- Nanodiscs for INPHARMA NMR Characterization of GPCRs: Ligand Binding to the Human A2A Adenosine Receptor. Fredriksson K, Lottmann P, Hinz S, Onila I, Shymanets A, Harteneck C, Müller CE, Griesinger C, Exner TE. Angew Chem Int Ed Engl 56 5750-5754 (2017)
- Pathways and Mechanism of Caffeine Binding to Human Adenosine A2A Receptor. Do HN, Akhter S, Miao Y. Front Mol Biosci 8 673170 (2021)
- Pyrazin-2(1H)-ones as a novel class of selective A3 adenosine receptor antagonists. Azuaje J, Carbajales C, González-Gómez M, Coelho A, Caamaño O, Gutiérrez-de-Terán H, Sotelo E. Future Med Chem 7 1373-1380 (2015)
- Revisiting the homology modeling of G-protein coupled receptors: β1-adrenoceptor as an example. Zhu M, Li M. Mol Biosyst 8 1686-1693 (2012)
- The Specificity of Downstream Signaling for A1 and A2AR Does Not Depend on the C-Terminus, Despite the Importance of This Domain in Downstream Signaling Strength. Jain AR, McGraw C, Robinson AS. Biomedicines 8 E603 (2020)
- Caffeine has greater potency and efficacy than theophylline to reverse the motor impairment caused by chronic but not acute interruption of striatal dopaminergic transmission in rats. Acuña-Lizama MM, Bata-García JL, Alvarez-Cervera FJ, Góngora-Alfaro JL. Neuropharmacology 70 51-62 (2013)
- Characteristic molecular vibrations of adenosine receptor ligands. Chee HK, Yang JS, Joung JG, Zhang BT, Oh SJ. FEBS Lett 589 548-552 (2015)
- Characterization of binding kinetics of A2AR to Gαs protein by surface plasmon resonance. Koretz KS, McGraw CE, Stradley S, Elbaradei A, Malmstadt N, Robinson AS. Biophys J 120 1641-1649 (2021)
- Domains for activation and inactivation in G protein-coupled receptors--a mutational analysis of constitutive activity of the adenosine A2B receptor. Peeters MC, Li Q, Elands R, van Westen GJ, Lenselink EB, Müller CE, IJzerman AP. Biochem Pharmacol 92 348-357 (2014)
- Integrating Pharmacophore into Membrane Molecular Dynamics Simulations to Improve Homology Modeling of G Protein-coupled Receptors with Ligand Selectivity: A2A Adenosine Receptor as an Example. Zeng L, Guan M, Jin H, Liu Z, Zhang L. Chem Biol Drug Des 86 1438-1450 (2015)
- Pharmacophore-Map-Pick: A Method to Generate Pharmacophore Models for All Human GPCRs. Dai SX, Li GH, Gao YD, Huang JF. Mol Inform 35 81-91 (2016)
- The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo[4,3-e][1,2,4]Triazolo[1,5-c]Pyrimidine Derivatives. Federico S, Redenti S, Sturlese M, Ciancetta A, Kachler S, Klotz KN, Cacciari B, Moro S, Spalluto G. PLoS One 10 e0143504 (2015)
- Cryo-EM structure of the human adenosine A2B receptor-Gs signaling complex. Chen Y, Zhang J, Weng Y, Xu Y, Lu W, Liu W, Liu M, Hua T, Song G. Sci Adv 8 eadd3709 (2022)
- Crystal structures of the A2A adenosine receptor and their use in medicinal chemistry. Jacobson KA. In Silico Pharmacol 1 22 (2013)
- Homogeneous time-resolved fluorescence assay to probe folded G protein-coupled receptors. Knepp AM, Sakmar TP, Huber T. Methods Enzymol 522 169-189 (2013)
- Mechanistic insight into the impact of a bivalent ligand on the structure and dynamics of a GPCR oligomer. Mansoor S, Kayık G, Durdagi S, Sensoy O. Comput Struct Biotechnol J 20 925-936 (2022)
- Micro-scale and rapid expression screening of highly expressed and/or stable membrane protein variants in Saccharomyces cerevisiae. Shiroishi M, Moriya M, Ueda T. Protein Sci 25 1863-1872 (2016)
- Motions around conserved helical weak spots facilitate GPCR activation. Bibbe JM, Vriend G. Proteins 89 1577-1586 (2021)
- Probing GPCR structure: adenosine and P2Y nucleotide receptors. Jacobson KA, Costanzi S, Deflorian F. Methods Enzymol 520 199-217 (2013)
- Simultaneous Quantification of Antioxidants Paraxanthine and Caffeine in Human Saliva by Electrochemical Sensing for CYP1A2 Phenotyping. Anastasiadi RM, Berti F, Colomban S, Tavagnacco C, Navarini L, Resmini M. Antioxidants (Basel) 10 E10 (2020)
- Structural characterization of triple transmembrane domain containing fragments of a yeast G protein-coupled receptor in an organic : aqueous environment by solution-state NMR spectroscopy. Fracchiolla KE, Cohen LS, Arshava B, Poms M, Zerbe O, Becker JM, Naider F. J Pept Sci 21 212-222 (2015)
- Synthesis of novel pyrido[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine derivatives: potent and selective adenosine A3 receptor antagonists. Banda V, Chandrasekaran B, Köse M, Vielmuth C, Müller CE, Chavva K, Gautham SK, Pillalamarri S, Mylavaram R, Akkinepally R, Pamulaparthy S, Banda N. Arch Pharm (Weinheim) 346 699-707 (2013)
- Use of molecular modeling aided design to dial out hERG liability in adenosine A(2A) receptor antagonists. Deng Q, Lim YH, Anand R, Yu Y, Kim JH, Zhou W, Zheng J, Tempest P, Levorse D, Zhang X, Greene S, Mullins D, Culberson C, Sherborne B, Parker EM, Stamford A, Ali A. Bioorg Med Chem Lett 25 2958-2962 (2015)
- Frozen out: molecular modeling in the age of cryocrystallography. Martin YC, Muchmore SW. J Comput Aided Mol Des 26 91-92 (2012)
- Molecular docking/dynamics simulations, MEP analysis, bioisosteric replacement and ADME/T prediction for identification of dual targets inhibitors of Parkinson's disease with novel scaffold. Mettai M, Daoud I, Mesli F, Kenouche S, Melkemi N, Kherachi R, Belkadi A. In Silico Pharmacol 11 3 (2023)
- A Competition between Relative Stability and Binding Energy in Caffeine Phenyl-Glucose Aggregates: Implications in Biological Mechanisms. Calabrese C, Camiruaga A, Parra-Santamaria M, Evangelisti L, Melandri S, Maris A, Usabiaga I, Fernandez JA. Int J Mol Sci 24 4390 (2023)
- A2A adenosine receptor agonists, antagonists, inverse agonists and partial agonists. Jacobson KA, Suresh RR, Oliva P. Int Rev Neurobiol 170 1-27 (2023)
- Crystal structure of adenosine A2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction. Claff T, Schlegel JG, Voss JH, Vaaßen VJ, Weiße RH, Cheng RKY, Markovic-Mueller S, Bucher D, Sträter N, Müller CE. Commun Chem 6 106 (2023)
- Curcumin Stereoisomer, Cis-Trans Curcumin, as a Novel Ligand to A1 and A3 Adenosine Receptors. Hamilton LJ, Pattabiraman M, Zhong HA, Walker M, Vaughn H, Chandra S. Pharmaceuticals (Basel) 16 917 (2023)
- Development of subtype-selective covalent ligands for the adenosine A2B receptor by tuning the reactive group. Beerkens BLH, Wang X, Avgeropoulou M, Adistia LN, van Veldhoven JPD, Jespers W, Liu R, Heitman LH, IJzerman AP, van der Es D. RSC Med Chem 13 850-856 (2022)
- The association of coffee consumption rate with serum 25-hydroxyvitamin D, non-HDL levels, and TC/HDL ratio in females with vitamin D deficiency. Habash M, Al-Shakhshir S, Abusamak M, Mohammad MY, AbuSamak M. Womens Health (Lond) 18 17455057221112268 (2022)
- Yeast-based directed-evolution for high-throughput structural stabilization of G protein-coupled receptors (GPCRs). Meltzer M, Zvagelsky T, Hadad U, Papo N, Engel S. Sci Rep 12 8657 (2022)