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Volumn 21, Issue 4, 2016, Pages 625-631

Drugging specific conformational states of GPCRs: Challenges and opportunities for computational chemistry

Author keywords

[No Author keywords available]

Indexed keywords

G PROTEIN COUPLED RECEPTOR;

EID: 84956677842     PISSN: 13596446     EISSN: 18785832     Source Type: Journal    
DOI: 10.1016/j.drudis.2016.01.009     Document Type: Review
Times cited : (28)

References (49)
  • 1
    • 84872221774 scopus 로고    scopus 로고
    • Structure-function of the G protein-coupled receptor superfamily
    • V. Katritch, and et al. Structure-function of the G protein-coupled receptor superfamily Annu. Rev. Pharmacol. Toxicol. 53 2013 531 556
    • (2013) Annu. Rev. Pharmacol. Toxicol. , vol.53 , pp. 531-556
    • Katritch, V.1
  • 2
    • 84871286519 scopus 로고    scopus 로고
    • Restructuring G-protein-coupled receptor activation
    • M. Audet, and M. Bouvier Restructuring G-protein-coupled receptor activation Cell 151 2012 14 23
    • (2012) Cell , vol.151 , pp. 14-23
    • Audet, M.1    Bouvier, M.2
  • 3
    • 80054081804 scopus 로고    scopus 로고
    • Ligand-dependent perturbation of the conformational ensemble for the GPCR β2 adrenergic receptor revealed by HDX
    • G.M. West, and et al. Ligand-dependent perturbation of the conformational ensemble for the GPCR β2 adrenergic receptor revealed by HDX Structure 19 2011 1424 1432
    • (2011) Structure , vol.19 , pp. 1424-1432
    • West, G.M.1
  • 4
    • 84873298278 scopus 로고    scopus 로고
    • The dynamic process of β2-adrenergic receptor activation
    • R. Nygaard, and et al. The dynamic process of β2-adrenergic receptor activation Cell 152 2013 532 542
    • (2013) Cell , vol.152 , pp. 532-542
    • Nygaard, R.1
  • 5
    • 84862776738 scopus 로고    scopus 로고
    • 19F-NMR
    • 19F-NMR Science 335 2012 1106 1110
    • (2012) Science , vol.335 , pp. 1106-1110
    • Liu, J.J.1
  • 6
    • 84864853215 scopus 로고    scopus 로고
    • Ligand-specific interactions modulate kinetic, energetic, and mechanical properties of the human β2 adrenergic receptor
    • M. Zocher, and et al. Ligand-specific interactions modulate kinetic, energetic, and mechanical properties of the human β2 adrenergic receptor Structure 20 2012 1391 1402
    • (2012) Structure , vol.20 , pp. 1391-1402
    • Zocher, M.1
  • 7
    • 44949236117 scopus 로고    scopus 로고
    • High-resolution distance mapping in rhodopsin reveals the pattern of helix movement due to activation
    • C. Altenbach, and et al. High-resolution distance mapping in rhodopsin reveals the pattern of helix movement due to activation Proc. Natl. Acad. Sci. U. S. A. 105 2008 7439 7444
    • (2008) Proc. Natl. Acad. Sci. U. S. A. , vol.105 , pp. 7439-7444
    • Altenbach, C.1
  • 8
    • 84879093879 scopus 로고    scopus 로고
    • Conformational flexibility and structural dynamics in GPCR-mediated G protein activation: A perspective
    • A.M. Preininger, and et al. Conformational flexibility and structural dynamics in GPCR-mediated G protein activation: a perspective J. Mol. Biol. 425 2013 2288 2298
    • (2013) J. Mol. Biol. , vol.425 , pp. 2288-2298
    • Preininger, A.M.1
  • 9
    • 33845903110 scopus 로고    scopus 로고
    • Functional selectivity and classical concepts of quantitative pharmacology
    • J. Urban, and et al. Functional selectivity and classical concepts of quantitative pharmacology J. Pharmacol. Exp. Ther. 320 2007 1 13
    • (2007) J. Pharmacol. Exp. Ther. , vol.320 , pp. 1-13
    • Urban, J.1
  • 10
    • 84858236079 scopus 로고    scopus 로고
    • Ensemble of G protein-coupled receptor active states
    • P.S.H. Park Ensemble of G protein-coupled receptor active states Curr. Med. Chem. 19 2012 1146 1154
    • (2012) Curr. Med. Chem. , vol.19 , pp. 1146-1154
    • Park, P.S.H.1
  • 11
    • 84864243901 scopus 로고    scopus 로고
    • Where have all the active receptor states gone?
    • H.O. Onaran, and T. Costa Where have all the active receptor states gone? Nat. Chem. Biol. 8 2012 674 677
    • (2012) Nat. Chem. Biol. , vol.8 , pp. 674-677
    • Onaran, H.O.1    Costa, T.2
  • 12
    • 79952488185 scopus 로고    scopus 로고
    • Therapeutic potential of β-arrestin- and G protein-biased agonists
    • E.J. Whalen, and et al. Therapeutic potential of β-arrestin- and G protein-biased agonists Trends Mol. Med. 17 2011 126 139
    • (2011) Trends Mol. Med. , vol.17 , pp. 126-139
    • Whalen, E.J.1
  • 13
    • 84881334295 scopus 로고    scopus 로고
    • Novel insights into biased agonism at G protein-coupled receptors and their potential for drug design
    • M. Martí-Solano, and et al. Novel insights into biased agonism at G protein-coupled receptors and their potential for drug design Curr. Pharm. Des. 19 2013 5156 5166
    • (2013) Curr. Pharm. Des. , vol.19 , pp. 5156-5166
    • Martí-Solano, M.1
  • 14
    • 84888056396 scopus 로고    scopus 로고
    • Recent developments in biased agonism
    • J.W. Wisler, and et al. Recent developments in biased agonism Curr. Opin. Cell Biol. 27C 2014 18 24
    • (2014) Curr. Opin. Cell Biol. , vol.27 C , pp. 18-24
    • Wisler, J.W.1
  • 15
    • 84903387265 scopus 로고    scopus 로고
    • Biased ligands at G-protein-coupled receptors: Promise and progress
    • J.D. Violin, and et al. Biased ligands at G-protein-coupled receptors: promise and progress Trends Pharmacol. Sci. 35 2014 308 316
    • (2014) Trends Pharmacol. Sci. , vol.35 , pp. 308-316
    • Violin, J.D.1
  • 16
    • 78649609643 scopus 로고    scopus 로고
    • Selectively engaging beta-arrestins at the angiotensin II type 1 receptor reduces blood pressure and increases cardiac performance
    • J.D. Violin, and et al. Selectively engaging beta-arrestins at the angiotensin II type 1 receptor reduces blood pressure and increases cardiac performance J. Pharmacol. Exp. Ther. 335 2010 572 579
    • (2010) J. Pharmacol. Exp. Ther. , vol.335 , pp. 572-579
    • Violin, J.D.1
  • 17
    • 84919770416 scopus 로고    scopus 로고
    • The G protein-biased κ-opioid receptor agonist RB-64 is analgesic with a unique spectrum of activities in vivo
    • K.L. White, and et al. The G protein-biased κ-opioid receptor agonist RB-64 is analgesic with a unique spectrum of activities in vivo J. Pharmacol. Exp. Ther. 352 2015 98 109
    • (2015) J. Pharmacol. Exp. Ther. , vol.352 , pp. 98-109
    • White, K.L.1
  • 18
    • 84928784302 scopus 로고    scopus 로고
    • β-Arrestin-biased signaling mediates memory reconsolidation
    • X. Liu, and et al. β-Arrestin-biased signaling mediates memory reconsolidation Proc. Natl. Acad. Sci. U. S. A. 112 2015 E2847
    • (2015) Proc. Natl. Acad. Sci. U. S. A. , vol.112
    • Liu, X.1
  • 19
    • 84890733611 scopus 로고    scopus 로고
    • Functional and structural perspectives on allosteric modulation of GPCRs
    • C.J. Langmead, and A. Christopoulos Functional and structural perspectives on allosteric modulation of GPCRs Curr. Opin. Cell Biol. 27 2014 94 101
    • (2014) Curr. Opin. Cell Biol. , vol.27 , pp. 94-101
    • Langmead, C.J.1    Christopoulos, A.2
  • 20
    • 84871806221 scopus 로고    scopus 로고
    • Bridging the gap: Bitopic ligands of G-protein-coupled receptors
    • J.R. Lane, and et al. Bridging the gap: bitopic ligands of G-protein-coupled receptors Trends Pharmacol. Sci. 34 2013 59 66
    • (2013) Trends Pharmacol. Sci. , vol.34 , pp. 59-66
    • Lane, J.R.1
  • 21
    • 84896987724 scopus 로고    scopus 로고
    • Separation of on-target efficacy from adverse effects through rational design of a bitopic adenosine receptor agonist
    • C. Valant, and et al. Separation of on-target efficacy from adverse effects through rational design of a bitopic adenosine receptor agonist Proc. Natl. Acad. Sci. U. S. A. 111 2014 4614 4619
    • (2014) Proc. Natl. Acad. Sci. U. S. A. , vol.111 , pp. 4614-4619
    • Valant, C.1
  • 22
    • 81755163613 scopus 로고    scopus 로고
    • Activation mechanism of the β2-adrenergic receptor
    • R.O. Dror, and et al. Activation mechanism of the β2-adrenergic receptor Proc. Natl. Acad. Sci. U. S. A. 108 2011 18684 18689
    • (2011) Proc. Natl. Acad. Sci. U. S. A. , vol.108 , pp. 18684-18689
    • Dror, R.O.1
  • 23
    • 46249090563 scopus 로고    scopus 로고
    • Anton, a special-purpose machine for molecular dynamics simulation
    • D. Shaw, and et al. Anton, a special-purpose machine for molecular dynamics simulation Commun. ACM 51 2008 91 97
    • (2008) Commun. ACM , vol.51 , pp. 91-97
    • Shaw, D.1
  • 24
    • 84890917722 scopus 로고    scopus 로고
    • Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways
    • K.J. Kohlhoff, and et al. Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways Nat. Chem. 6 2013 15 21
    • (2013) Nat. Chem. , vol.6 , pp. 15-21
    • Kohlhoff, K.J.1
  • 25
    • 84864944680 scopus 로고    scopus 로고
    • Science in the cloud: Accelerating discovery in the 21st century
    • J.L. Hellerstein Science in the cloud: accelerating discovery in the 21st century IEEE Internet Comput. 16 2012 64 68
    • (2012) IEEE Internet Comput. , vol.16 , pp. 64-68
    • Hellerstein, J.L.1
  • 26
    • 84906088654 scopus 로고    scopus 로고
    • Position of transmembrane helix 6 determines receptor G protein coupling specificity
    • A. Rose, and et al. Position of transmembrane helix 6 determines receptor G protein coupling specificity J. Am. Chem. Soc. 136 2014 11244 11247
    • (2014) J. Am. Chem. Soc. , vol.136 , pp. 11244-11247
    • Rose, A.1
  • 27
    • 84908031988 scopus 로고    scopus 로고
    • A dynamic view of molecular switch behavior at serotonin receptors: Implications for functional selectivity
    • M. Marti-Solano, and et al. A dynamic view of molecular switch behavior at serotonin receptors: implications for functional selectivity PLoS One 9 2014 e109312
    • (2014) PLoS One , vol.9
    • Marti-Solano, M.1
  • 28
    • 84939795137 scopus 로고    scopus 로고
    • Structural insights into μ-opioid receptor activation
    • W. Huang, and et al. Structural insights into μ-opioid receptor activation Nature 524 2015 315 321
    • (2015) Nature , vol.524 , pp. 315-321
    • Huang, W.1
  • 29
    • 84935832133 scopus 로고    scopus 로고
    • The mechanism of ligand-induced activation or inhibition of μ- And κ-opioid receptors
    • S. Yuan, and et al. The mechanism of ligand-induced activation or inhibition of μ- and κ-opioid receptors Angew. Chem. Int. Ed. Engl. 1207 2015 1 5
    • (2015) Angew. Chem. Int. Ed. Engl. , vol.1207 , pp. 1-5
    • Yuan, S.1
  • 30
    • 84921026921 scopus 로고    scopus 로고
    • Activation of G-protein-coupled receptors correlates with the formation of a continuous internal water pathway
    • S. Yuan, and et al. Activation of G-protein-coupled receptors correlates with the formation of a continuous internal water pathway Nat. Commun. 5 2014 4733
    • (2014) Nat. Commun. , vol.5 , pp. 4733
    • Yuan, S.1
  • 31
    • 78149496978 scopus 로고    scopus 로고
    • Structure based prediction of subtype-selectivity for adenosine receptor antagonists
    • V. Katritch, and et al. Structure based prediction of subtype-selectivity for adenosine receptor antagonists Neuropharmacology 60 2011 108 115
    • (2011) Neuropharmacology , vol.60 , pp. 108-115
    • Katritch, V.1
  • 32
    • 84869840124 scopus 로고    scopus 로고
    • Limits of ligand selectivity from docking to models: In silico screening for A(1) adenosine receptor antagonists
    • P. Kolb, and et al. Limits of ligand selectivity from docking to models: in silico screening for A(1) adenosine receptor antagonists PLoS One 7 2012 e49910
    • (2012) PLoS One , vol.7
    • Kolb, P.1
  • 33
    • 84875475404 scopus 로고    scopus 로고
    • Discovery of a novel selective kappa-opioid receptor agonist using crystal structure-based virtual screening
    • A. Negri, and et al. Discovery of a novel selective kappa-opioid receptor agonist using crystal structure-based virtual screening J. Chem. Inf. Model. 53 2013 521 526
    • (2013) J. Chem. Inf. Model. , vol.53 , pp. 521-526
    • Negri, A.1
  • 34
    • 84884685355 scopus 로고    scopus 로고
    • Muscarinic receptors as model targets and antitargets for structure-based ligand discovery
    • A. Kruse, and et al. Muscarinic receptors as model targets and antitargets for structure-based ligand discovery Mol. Pharmacol. 84 2013 528 540
    • (2013) Mol. Pharmacol. , vol.84 , pp. 528-540
    • Kruse, A.1
  • 35
    • 84905730759 scopus 로고    scopus 로고
    • Structure-based discovery of selective serotonin 5-HT1B receptor ligands
    • D. Rodríguez, and et al. Structure-based discovery of selective serotonin 5-HT1B receptor ligands Structure 22 2014 1140 1151
    • (2014) Structure , vol.22 , pp. 1140-1151
    • Rodríguez, D.1
  • 36
    • 84925606909 scopus 로고    scopus 로고
    • Identifying modulators of CXC receptors 3 and 4 with tailored selectivity using multi-target docking
    • D. Schmidt, and et al. Identifying modulators of CXC receptors 3 and 4 with tailored selectivity using multi-target docking ACS Chem. Biol. 10 2015 715 724
    • (2015) ACS Chem. Biol. , vol.10 , pp. 715-724
    • Schmidt, D.1
  • 37
    • 84875807317 scopus 로고    scopus 로고
    • Conformation guides molecular efficacy in docking screens of activated β-2 adrenergic G protein coupled receptor
    • D.R. Weiss, and et al. Conformation guides molecular efficacy in docking screens of activated β-2 adrenergic G protein coupled receptor ACS Chem. Biol. 8 2013 1018 1026
    • (2013) ACS Chem. Biol. , vol.8 , pp. 1018-1026
    • Weiss, D.R.1
  • 38
    • 84925392495 scopus 로고    scopus 로고
    • Molecular docking screening using agonist-bound GPCR structures: Probing the A2A adenosine receptor
    • D. Rodríguez, and et al. Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor J. Chem. Inf. Model. 55 2015 550 563
    • (2015) J. Chem. Inf. Model. , vol.55 , pp. 550-563
    • Rodríguez, D.1
  • 39
    • 84905732337 scopus 로고    scopus 로고
    • Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: Meeting new challenges
    • I. Kufareva, and et al. Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: meeting new challenges Structure 22 2014 1 20
    • (2014) Structure , vol.22 , pp. 1-20
    • Kufareva, I.1
  • 40
    • 84881355534 scopus 로고    scopus 로고
    • Structural features for functional selectivity at serotonin receptors
    • D. Wacker, and et al. Structural features for functional selectivity at serotonin receptors Science 469 2013 175 180
    • (2013) Science , vol.469 , pp. 175-180
    • Wacker, D.1
  • 41
    • 84930227130 scopus 로고    scopus 로고
    • Structure-based prediction of G-protein-coupled receptor ligand function: A β-adrenoceptor case study
    • A.J. Kooistra, and et al. Structure-based prediction of G-protein-coupled receptor ligand function: a β-adrenoceptor case study J. Chem. Inf. Model. 55 2015 1045 1061
    • (2015) J. Chem. Inf. Model. , vol.55 , pp. 1045-1061
    • Kooistra, A.J.1
  • 42
    • 84929938672 scopus 로고    scopus 로고
    • Detection of new biased agonists for the serotonin 5-HT2A receptor: Modeling and experimental validation
    • M. Marti-Solano, and et al. Detection of new biased agonists for the serotonin 5-HT2A receptor: modeling and experimental validation Mol. Pharmacol. 87 2015 740 746
    • (2015) Mol. Pharmacol. , vol.87 , pp. 740-746
    • Marti-Solano, M.1
  • 43
    • 84856438366 scopus 로고    scopus 로고
    • The G-protein coupled receptor family: Actors with many faces
    • G. Liapakis, and et al. The G-protein coupled receptor family: actors with many faces Curr. Pharm. Des. 18 2012 175 185
    • (2012) Curr. Pharm. Des. , vol.18 , pp. 175-185
    • Liapakis, G.1
  • 44
    • 84958104916 scopus 로고    scopus 로고
    • Structural determinants of subtype selectivity and functional activity of angiotensin II receptors
    • J. Sallander, and et al. Structural determinants of subtype selectivity and functional activity of angiotensin II receptors Bioorg. Med. Chem. Lett. 2015 10.1016/j.bmcl.2015.10.084
    • (2015) Bioorg. Med. Chem. Lett.
    • Sallander, J.1
  • 45
    • 84884999937 scopus 로고    scopus 로고
    • Structural features of the G-protein/GPCR interactions
    • I.S. Moreira Structural features of the G-protein/GPCR interactions Biochim. Biophys. Acta 1840 2014 16 33
    • (2014) Biochim. Biophys. Acta , vol.1840 , pp. 16-33
    • Moreira, I.S.1
  • 46
    • 4344581120 scopus 로고    scopus 로고
    • The retinal conformation and its environment in rhodopsin in light of a new 2.2 Å crystal structure
    • T. Okada, and et al. The retinal conformation and its environment in rhodopsin in light of a new 2.2 Å crystal structure J. Mol. Biol. 342 2004 571 583
    • (2004) J. Mol. Biol. , vol.342 , pp. 571-583
    • Okada, T.1
  • 47
    • 79953234218 scopus 로고    scopus 로고
    • Crystal structure of metarhodopsin II
    • H-W. Choe, and et al. Crystal structure of metarhodopsin II Nature 471 2011 651 655
    • (2011) Nature , vol.471 , pp. 651-655
    • Choe, H.-W.1
  • 48
    • 84938359988 scopus 로고    scopus 로고
    • Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser
    • Y. Kang, and et al. Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser Nature 523 2015 561 567
    • (2015) Nature , vol.523 , pp. 561-567
    • Kang, Y.1
  • 49
    • 84925871557 scopus 로고    scopus 로고
    • Dual agonist occupancy of AT1-R-α2C-AR heterodimers results in atypical Gs-PKA signaling
    • M. Bellot, and et al. Dual agonist occupancy of AT1-R-α2C-AR heterodimers results in atypical Gs-PKA signaling Nat. Chem. Biol. 11 2015 271 279
    • (2015) Nat. Chem. Biol. , vol.11 , pp. 271-279
    • Bellot, M.1


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