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Volumn 8, Issue 6, 2009, Pages 455-463

Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

(62)  Michino, Mayako a   Abola, Enrique a   Brooks III, Charles L b   Scott Dixon, J c   Moult, John d   Stevens, Raymond C a   Olson, Arthur a   Jurkowski, Wiktor e   Elofsson, Arne e   Filipek, Slawomir f   Pogozheva, Irina b   Lomize, Andrei b   Maigret, Bernard g   Horst, Jeremy h   Roy, Ambrish i   Bernard, Brady h   Iyer, Shyamala h   Zhang, Yang i   Samudrala, Ram h   Sezerman, Osman Ugur j   more..

g LORIA   (France)

Author keywords

[No Author keywords available]

Indexed keywords

4 [2 [7 AMINO 2 (2 FURYL) 1,2,4 TRIAZOLO[2,3 A][1,3,5]TRIAZIN 5 YLAMINO]ETHYL]PHENOL; ADENOSINE A2 RECEPTOR; G PROTEIN COUPLED RECEPTOR;

EID: 67349088738     PISSN: 14741776     EISSN: 14741784     Source Type: Journal    
DOI: 10.1038/nrd2877     Document Type: Article
Times cited : (263)

References (37)
  • 1
    • 1642357706 scopus 로고    scopus 로고
    • The many roles of computation in drug discovery
    • Jorgensen, W. L. The many roles of computation in drug discovery. Science 303, 1813-1818 (2004).
    • (2004) Science , vol.303 , pp. 1813-1818
    • Jorgensen, W.L.1
  • 2
    • 48349086086 scopus 로고    scopus 로고
    • Current status and future direction of the molecular modeling industry
    • Richon, A. B. Current status and future direction of the molecular modeling industry. Drug Discov. Today 13, 665-669 (2008).
    • (2008) Drug Discov. Today , vol.13 , pp. 665-669
    • Richon, A.B.1
  • 3
    • 8844263008 scopus 로고    scopus 로고
    • Docking and scoring in virtual screening for drug discovery: Methods and applications
    • Kitchen, D. B., Decornez, H., Furr, J. R. & Bajorath, J. Docking and scoring in virtual screening for drug discovery: Methods and applications. Nature Rev. Drug Discov. 3, 935-949 (2004).
    • (2004) Nature Rev. Drug Discov , vol.3 , pp. 935-949
    • Kitchen, D.B.1    Decornez, H.2    Furr, J.R.3    Bajorath, J.4
  • 4
    • 0034677966 scopus 로고    scopus 로고
    • Drug discovery: A historical perspective
    • Drews, J. Drug discovery: A historical perspective. Science 287 1960-1964 (2000).
    • (2000) Science , vol.287 , pp. 1960-1964
    • Drews, J.1
  • 5
    • 0037020329 scopus 로고    scopus 로고
    • Drug design strategies for targeting G-protein-coupled receptors
    • Klabunde, T. & Hessler, G. Drug design strategies for targeting G-protein-coupled receptors. Chembiochem. 3, 928-944 (2002).
    • (2002) Chembiochem , vol.3 , pp. 928-944
    • Klabunde, T.1    Hessler, G.2
  • 6
    • 3843095917 scopus 로고    scopus 로고
    • G protein-coupled receptors: In silico drug discovery in 3D
    • Becker, O. M. et al. G protein-coupled receptors: in silico drug discovery in 3D. Proc. Natl Acad. Sci. USA 101, 11304-11309 (2004).
    • (2004) Proc. Natl Acad. Sci. USA , vol.101 , pp. 11304-11309
    • Becker, O.M.1
  • 7
    • 0034801665 scopus 로고    scopus 로고
    • G protein-coupled receptor drug discovery: Implications from the crystal structure of rhodopsin
    • Ballesteros, J. & Palczewski, K. G protein-coupled receptor drug discovery: Implications from the crystal structure of rhodopsin. Curr. Opin. Drug Discov. Devel. 4, 561-574 (2001).
    • (2001) Curr. Opin. Drug Discov. Devel , vol.4 , pp. 561-574
    • Ballesteros, J.1    Palczewski, K.2
  • 8
    • 40549132223 scopus 로고    scopus 로고
    • Improved model building and assessment of the Calcium-sensing receptor transmembrane domain
    • Bu, L., Michino, M., Wolf, R. M. & Brooks, C. L. III. Improved model building and assessment of the Calcium-sensing receptor transmembrane domain. Proteins 71, 215-226 (2008).
    • (2008) Proteins , vol.71 , pp. 215-226
    • Bu, L.1    Michino, M.2    Wolf, R.M.3    Brooks III, C.L.4
  • 9
    • 33645783040 scopus 로고    scopus 로고
    • Probing a model of a GPCR/ligand complex in an explicit membrane environment: The human cholecystokinin-1 receptor
    • Henin, J. et al. Probing a model of a GPCR/ligand complex in an explicit membrane environment: The human cholecystokinin-1 receptor. Biophys. J. 90, 1232-1240 (2006).
    • (2006) Biophys. J , vol.90 , pp. 1232-1240
    • Henin, J.1
  • 10
    • 3042772949 scopus 로고    scopus 로고
    • Refinement of a homology model of the mu-opioid receptor using distance constraints from intrinsic and engineered zinc-binding sites
    • Fowler, C. B., Pogozheva, I. D., LeVine, H., 3rd & Mosberg, H. I. Refinement of a homology model of the mu-opioid receptor using distance constraints from intrinsic and engineered zinc-binding sites. Biochemistry 43, 8700-8710 (2004).
    • (2004) Biochemistry , vol.43 , pp. 8700-8710
    • Fowler, C.B.1    Pogozheva, I.D.2    LeVine 3rd, H.3    Mosberg, H.I.4
  • 11
    • 13944255377 scopus 로고    scopus 로고
    • Structure-based drug discovery using GPCR homology modeling: Successful virtual screening for antagonists of the alpha1A adrenergic receptor
    • Evers, A. & Klabunde, T. Structure-based drug discovery using GPCR homology modeling: Successful virtual screening for antagonists of the alpha1A adrenergic receptor. J. Med. Chem. 48, 1088-1097 (2005).
    • (2005) J. Med. Chem , vol.48 , pp. 1088-1097
    • Evers, A.1    Klabunde, T.2
  • 12
    • 0037053372 scopus 로고    scopus 로고
    • The serotonin binding site of human and murine 5-HT2B receptors: Molecular modeling and site-directed mutagenesis
    • Manivet, P. et al. The serotonin binding site of human and murine 5-HT2B receptors: Molecular modeling and site-directed mutagenesis. J. Biol. Chem. 277, 17170-17178 (2002).
    • (2002) J. Biol. Chem , vol.277 , pp. 17170-17178
    • Manivet, P.1
  • 13
    • 0037215651 scopus 로고    scopus 로고
    • Rhodopsin crystal: New template yielding realistic models of G-protein-coupled receptors?
    • Archer, E., Maigret, B., Escrieut, C., Pradayrol, L. & Fourmy, D. Rhodopsin crystal: New template yielding realistic models of G-protein-coupled receptors? Trends Pharmacol. Sci. 24, 36-40 (2003).
    • (2003) Trends Pharmacol. Sci , vol.24 , pp. 36-40
    • Archer, E.1    Maigret, B.2    Escrieut, C.3    Pradayrol, L.4    Fourmy, D.5
  • 14
    • 0035117505 scopus 로고    scopus 로고
    • Minireview: Insights into G protein-coupled receptor function using molecular models
    • Gershengorn, M. C. & Osman, R. Minireview: Insights into G protein-coupled receptor function using molecular models. Endocrinology 142, 2-10 (2001).
    • (2001) Endocrinology , vol.142 , pp. 2-10
    • Gershengorn, M.C.1    Osman, R.2
  • 15
    • 0034948696 scopus 로고    scopus 로고
    • Structural mimicry in G protein-coupled receptors: Implications of the high-resolution structure of rhodopsin for structure-function analysis of rhodopsin-like receptors
    • Ballesteros, J. A., Shi, L. & Javitch, J. A. Structural mimicry in G protein-coupled receptors: Implications of the high-resolution structure of rhodopsin for structure-function analysis of rhodopsin-like receptors. Mol. Pharmacol. 60, 1-19 (2001).
    • (2001) Mol. Pharmacol , vol.60 , pp. 1-19
    • Ballesteros, J.A.1    Shi, L.2    Javitch, J.A.3
  • 16
    • 34447633368 scopus 로고    scopus 로고
    • Conformational complexity of G-protein-coupled receptors
    • Kobilka, B. K. & Deupi, X. Conformational complexity of G-protein-coupled receptors. Trends Pharmacol. Sci. 28, 397-406 (2007).
    • (2007) Trends Pharmacol. Sci , vol.28 , pp. 397-406
    • Kobilka, B.K.1    Deupi, X.2
  • 17
    • 44049086134 scopus 로고    scopus 로고
    • Ligand-stabilized conformational states of human beta(2) adrenergic receptor: Insight into G-protein-coupled receptor activation
    • Bhattacharya, S., Hall, S. E., Li, H. & Vaidehi, N. Ligand-stabilized conformational states of human beta(2) adrenergic receptor: Insight into G-protein-coupled receptor activation. Biophys. J. 94, 2027-2042 (2008).
    • (2008) Biophys. J , vol.94 , pp. 2027-2042
    • Bhattacharya, S.1    Hall, S.E.2    Li, H.3    Vaidehi, N.4
  • 18
    • 0036463901 scopus 로고    scopus 로고
    • Efficacy at G-protein-coupled receptors
    • Kenakin, T. Efficacy at G-protein-coupled receptors. Nature Rev. Drug Discov. 1, 103-110 (2002).
    • (2002) Nature Rev. Drug Discov , vol.1 , pp. 103-110
    • Kenakin, T.1
  • 19
    • 56749103466 scopus 로고    scopus 로고
    • The 2.6 angstrom crystal structure of a human A2A adenosine receptor bound to an antagonist
    • Jaakola, V. P. et al. The 2.6 angstrom crystal structure of a human A2A adenosine receptor bound to an antagonist. Science 322, 1211-1217 (2008).
    • (2008) Science , vol.322 , pp. 1211-1217
    • Jaakola, V.P.1
  • 20
    • 33644770260 scopus 로고    scopus 로고
    • Adenosine receptors as therapeutic targets
    • Jacobson, K. A. & Gao, Z. G. Adenosine receptors as therapeutic targets. Nature Rev. Drug Discov. 5, 247-264 (2006).
    • (2006) Nature Rev. Drug Discov , vol.5 , pp. 247-264
    • Jacobson, K.A.1    Gao, Z.G.2
  • 21
    • 36749042541 scopus 로고    scopus 로고
    • Critical assessment of methods of protein structure prediction-Round VII
    • Moult, J. et al. Critical assessment of methods of protein structure prediction-Round VII. Proteins 69 (Suppl. 8), 3-9 (2007).
    • (2007) Proteins , vol.69 , Issue.SUPPL. 8 , pp. 3-9
    • Moult, J.1
  • 22
    • 36749006579 scopus 로고    scopus 로고
    • Docking and scoring protein complexes: CAPRI 3rd Edition
    • Lensink, M. F., Mendez, R. & Wodak, S. J. Docking and scoring protein complexes: CAPRI 3rd Edition. Proteins 69, 704-718 (2007).
    • (2007) Proteins , vol.69 , pp. 704-718
    • Lensink, M.F.1    Mendez, R.2    Wodak, S.J.3
  • 23
    • 36749099341 scopus 로고    scopus 로고
    • Assessment of CASP7 predictions for template-based modeling targets
    • Kopp, J., Bordoli, L., Battey, J. N., Kiefer, F. & Schwede, T. Assessment of CASP7 predictions for template-based modeling targets. Proteins 69 (Suppl. 8), 38-56 (2007).
    • (2007) Proteins , vol.69 , Issue.SUPPL. 8 , pp. 38-56
    • Kopp, J.1    Bordoli, L.2    Battey, J.N.3    Kiefer, F.4    Schwede, T.5
  • 24
    • 38749131545 scopus 로고    scopus 로고
    • New G-protein-coupled receptor crystal structures: Insights and limitations
    • Kobilka, B. & Schertler, G. F. New G-protein-coupled receptor crystal structures: Insights and limitations. Trends Pharmacol. Sci. 29 79-83 (2008).
    • (2008) Trends Pharmacol. Sci , vol.29 , pp. 79-83
    • Kobilka, B.1    Schertler, G.F.2
  • 25
    • 1842532008 scopus 로고    scopus 로고
    • A hierarchical approach to all-atom protein loop prediction
    • Jacobson, M. P. et al. A hierarchical approach to all-atom protein loop prediction. Proteins 55, 351-367 (2004).
    • (2004) Proteins , vol.55 , pp. 351-367
    • Jacobson, M.P.1
  • 26
    • 2442449534 scopus 로고    scopus 로고
    • Modeling structurally variable regions in homologous proteins with rosetta
    • Rohl, C. A., Strauss, C. E., Chivian, D. & Baker, D. Modeling structurally variable regions in homologous proteins with rosetta. Proteins 55, 656-677 (2004).
    • (2004) Proteins , vol.55 , pp. 656-677
    • Rohl, C.A.1    Strauss, C.E.2    Chivian, D.3    Baker, D.4
  • 27
    • 12144289984 scopus 로고    scopus 로고
    • Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
    • Friesner, R. A. et al. Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. J. Med. Chem. 47, 1739-1749 (2004).
    • (2004) J. Med. Chem , vol.47 , pp. 1739-1749
    • Friesner, R.A.1
  • 28
    • 0031302358 scopus 로고    scopus 로고
    • Flexible protein-ligand docking by global energy optimization in internal coordinates
    • Totrov, M. & Abagyan, R. Flexible protein-ligand docking by global energy optimization in internal coordinates. Proteins 29 (Suppl. 1), 215-220 (1997).
    • (1997) Proteins , vol.29 , Issue.SUPPL. 1 , pp. 215-220
    • Totrov, M.1    Abagyan, R.2
  • 30
    • 11644261806 scopus 로고    scopus 로고
    • Automated docking using a lamarkian genetic algorithm and empirical binding free energy function
    • Morris, G. et al. Automated docking using a lamarkian genetic algorithm and empirical binding free energy function. J. Comput. Chem. 19, 1639-1662 (1998).
    • (1998) J. Comput. Chem , vol.19 , pp. 1639-1662
    • Morris, G.1
  • 31
    • 0037452868 scopus 로고    scopus 로고
    • Sequence analyses of G-protein-coupled receptors: Similarities to rhodopsin
    • Mirzadegan, T., Benko, G., Filipek, S. & Palczewski, K. Sequence analyses of G-protein-coupled receptors: Similarities to rhodopsin. Biochemistry 42, 2759-2767 (2003).
    • (2003) Biochemistry , vol.42 , pp. 2759-2767
    • Mirzadegan, T.1    Benko, G.2    Filipek, S.3    Palczewski, K.4
  • 32
    • 0035812694 scopus 로고    scopus 로고
    • Protein structure prediction and structural genomics
    • Baker, D. & Sali, A. Protein structure prediction and structural genomics. Science 294, 93-96 (2001).
    • (2001) Science , vol.294 , pp. 93-96
    • Baker, D.1    Sali, A.2
  • 33
    • 0038024615 scopus 로고    scopus 로고
    • The G-protein-coupled receptors in the human genome form five main families. Phylogenetic analysis, paralogon groups, and fingerprints
    • Fredriksson, R., Lagerstrom, M. C., Lundin, L. G. & Schioth, H. B. The G-protein-coupled receptors in the human genome form five main families. Phylogenetic analysis, paralogon groups, and fingerprints. Mol. Pharmacol. 63, 1256-1272 (2003).
    • (2003) Mol. Pharmacol , vol.63 , pp. 1256-1272
    • Fredriksson, R.1    Lagerstrom, M.C.2    Lundin, L.G.3    Schioth, H.B.4
  • 34
    • 0033873929 scopus 로고    scopus 로고
    • Comparative protein structure modeling of genes and genomes
    • Marti-Renom, M. A. et al. Comparative protein structure modeling of genes and genomes. Annu. Rev. Biophys. Biomol. Struct. 29 291-325 (2000).
    • (2000) Annu. Rev. Biophys. Biomol. Struct , vol.29 , pp. 291-325
    • Marti-Renom, M.A.1
  • 35
    • 36749059956 scopus 로고    scopus 로고
    • Assessment of CASP7 predictions in the high accuracy template-based modeling category
    • Read, R. J. & Chavali, G. Assessment of CASP7 predictions in the high accuracy template-based modeling category. Proteins 69 (Suppl. 8), 27-37 (2007).
    • (2007) Proteins , vol.69 , Issue.SUPPL. 8 , pp. 27-37
    • Read, R.J.1    Chavali, G.2
  • 36
    • 0029960789 scopus 로고    scopus 로고
    • Glutamate residues in the second extracellular loop of the human A2a adenosine receptor are required for ligand recognition
    • Kim, J. et al. Glutamate residues in the second extracellular loop of the human A2a adenosine receptor are required for ligand recognition. Mol. Pharmacol. 49, 683-691 (1996).
    • (1996) Mol. Pharmacol , vol.49 , pp. 683-691
    • Kim, J.1
  • 37
    • 35648943768 scopus 로고    scopus 로고
    • Toward high-resolution prediction and design of transmembrane helical protein structures
    • Barth, P., Schonbrun, J. & Baker, D. Toward high-resolution prediction and design of transmembrane helical protein structures. Proc. Natl Acad. Sci. USA 104, 15682-15687 (2007).
    • (2007) Proc. Natl Acad. Sci. USA , vol.104 , pp. 15682-15687
    • Barth, P.1    Schonbrun, J.2    Baker, D.3


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