2WTX
 
 | | Insight into the mechanism of enzymatic glycosyltransfer with retention through the synthesis and analysis of bisubstrate glycomimetics of trehalose-6-phosphate synthase | | Descriptor: | 1,2-ETHANEDIOL, ALPHA, ALPHA-TREHALOSE-PHOSPHATE SYNTHASE [UDP-FORMING], ... | | Authors: | Errey, J.C, Lee, S.S, Gibson, R.P, Martinez-Fleites, C, Barry, C.S, Jung, P.M.J, OSullivan, A, Davis, B.G, Davies, G.J. | | Deposit date: | 2009-09-25 | | Release date: | 2010-02-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanistic Insight Into Enzymatic Glycosyl Transfer with Retention of Configuration Through Analysis of Glycomimetic Inhibitors.
Angew.Chem.Int.Ed.Engl., 49, 2010
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4OO9
 | | Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator mavoglurant | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mavoglurant, Metabotropic glutamate receptor 5, ... | | Authors: | Dore, A.S, Okrasa, K, Patel, J.C, Serrano-Vega, M, Bennett, K, Cooke, R.M, Errey, J.C, Jazayeri, A, Khan, S, Tehan, B, Weir, M, Wiggin, G.R, Marshall, F.H. | | Deposit date: | 2014-01-31 | | Release date: | 2014-07-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of class C GPCR metabotropic glutamate receptor 5 transmembrane domain.
Nature, 511, 2014
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5CGD
 | | Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile - (HTL14242) | | Descriptor: | 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, OLEIC ACID | | Authors: | Christopher, J.A, Aves, S.J, Bennett, K.A, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Okrasa, K, Serrano-Vega, M.J, Tehan, B.G, Wiggin, G.R, Congreve, M. | | Deposit date: | 2015-07-09 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.603 Å) | | Cite: | Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile).
J.Med.Chem., 58, 2015
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5CGC
 | | Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, ... | | Authors: | Christopher, J.A, Aves, S.J, Bennett, K.A, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Okrasa, K, Serrano-Vega, M.J, Tehan, B.G, Wiggin, G.R, Congreve, M. | | Deposit date: | 2015-07-09 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile).
J.Med.Chem., 58, 2015
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3PWH
 | | Thermostabilised Adenosine A2A Receptor | | Descriptor: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a | | Authors: | Dore, A.S, Robertson, N, Errey, J.C, Ng, I, Tehan, B, Hurrell, E, Magnani, F, Tate, C.G, Weir, M, Marshall, F.H. | | Deposit date: | 2010-12-08 | | Release date: | 2011-09-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.296 Å) | | Cite: | Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Structure, 19, 2011
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6FFH
 | | Crystal Structure of mGluR5 in complex with Fenobam at 2.65 A | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Christopher, J.A, Orgovan, Z, Congreve, M, Dore, A.S, Errey, J.C, Marshall, F.H, Mason, J.S, Okrasa, K, Rucktooa, P, Serrano-Vega, M.J, Ferenczy, G.G, Keseru, G.M. | | Deposit date: | 2018-01-08 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
J.Med.Chem., 62, 2019
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6FFI
 | | Crystal Structure of mGluR5 in complex with MMPEP at 2.2 A | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, ... | | Authors: | Christopher, J.A, Orgovan, Z, Congreve, M, Dore, A.S, Errey, J.C, Marshall, F.H, Mason, J.S, Okrasa, K, Rucktooa, P, Serrano-Vega, M.J, Ferenczy, G.G, Keseru, G.M. | | Deposit date: | 2018-01-08 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
J.Med.Chem., 62, 2019
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2VZY
 | | Crystal structure of Rv0802c from Mycobacterium tuberculosis in an unliganded form. | | Descriptor: | 2-ETHOXYETHANOL, ACETATE ION, CITRATE ANION, ... | | Authors: | Vetting, M.W, Errey, J.C, Blanchard, J.S. | | Deposit date: | 2008-08-07 | | Release date: | 2009-04-07 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Rv0802C from Mycobacterium Tuberculosis: The First Structure of a Succinyltransferase with the Gnat Fold.
Acta Crystallogr.,Sect.F, 64, 2008
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2VZZ
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5NX2
 | | Crystal structure of thermostabilised full-length GLP-1R in complex with a truncated peptide agonist at 3.7 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glucagon-like peptide 1 receptor, ... | | Authors: | Rappas, M, Jazayeri, A, Brown, A.J.H, Kean, J, Errey, J.C, Robertson, N, Fiez-Vandal, C, Andrews, S.P, Congreve, M, Bortolato, A, Mason, J.S, Baig, A.H, Teobald, I, Dore, A.S, Weir, M, Cooke, R.M, Marshall, F.H. | | Deposit date: | 2017-05-09 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Crystal structure of the GLP-1 receptor bound to a peptide agonist.
Nature, 546, 2017
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5OLV
 | | Structure of the A2A-StaR2-bRIL562-LUAA47070 complex at 2.0A obtained from in meso soaking experiments. | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S. | | Deposit date: | 2017-07-28 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
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5OLH
 | | Structure of the A2A-StaR2-bRIL562-Vipadenant complex at 2.6A obtained from in meso soaking experiments. | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S. | | Deposit date: | 2017-07-27 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
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5OLG
 | | Structure of the A2A-StaR2-bRIL562-ZM241385 complex at 1.86A obtained from in meso soaking experiments. | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S. | | Deposit date: | 2017-07-27 | | Release date: | 2018-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
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5OLO
 | | Structure of the A2A-StaR2-bRIL562-Tozadenant complex at 3.1A obtained from in meso soaking experiments. | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ... | | Authors: | Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S. | | Deposit date: | 2017-07-28 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
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5OM4
 | | Structure of the A2A-StaR2-bRIL562-Compound 4e complex at 1.86A obtained from in meso soaking experiments (24 hour soak). | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S. | | Deposit date: | 2017-07-28 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
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5OLZ
 | | Structure of the A2A-StaR2-bRIL562-Compound 4e complex at 1.9A obtained from bespoke co-crystallisation experiments. | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S. | | Deposit date: | 2017-07-28 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
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5OM1
 | | Structure of the A2A-StaR2-bRIL562-Compound 4e complex at 2.1A obtained from in meso soaking experiments (1 hour soak). | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S. | | Deposit date: | 2017-07-28 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
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3RFM
 | | Thermostabilised adenosine A2A receptor in complex with caffeine | | Descriptor: | Adenosine receptor A2a, CAFFEINE | | Authors: | Dore, A.S, Robertson, N, Errey, J.C, Ng, I, Hollenstein, K, Tehan, B, Hurrell, E, Bennett, K, Congreve, M, Magnani, F, Tate, C.G, Weir, M, Marshall, F.H. | | Deposit date: | 2011-04-06 | | Release date: | 2011-09-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.598 Å) | | Cite: | Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Structure, 19, 2011
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3REY
 | | Thermostabilised adenosine A2A receptor in complex with XAC | | Descriptor: | Adenosine receptor A2a, N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide | | Authors: | Dore, A.S, Robertson, N, Errey, J.C, Ng, I, Hollenstein, K, Tehan, B, Hurrell, E, Bennett, K, Congreve, M, Magnani, F, Tate, C.G, Weir, M, Marshall, F.H. | | Deposit date: | 2011-04-05 | | Release date: | 2011-09-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.309 Å) | | Cite: | Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Structure, 19, 2011
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5LWE
 | | Crystal structure of the human CC chemokine receptor type 9 (CCR9) in complex with vercirnon | | Descriptor: | C-C chemokine receptor type 9, CHOLESTEROL, MALONATE ION, ... | | Authors: | Oswald, C, Rappas, M, Kean, J, Dore, A.S, Errey, J.C, Bennett, K, Deflorian, F, Christopher, J.A, Jazayeri, A, Mason, J.S, Congreve, M, Cooke, R.M, Marshall, F.H. | | Deposit date: | 2016-09-16 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Intracellular allosteric antagonism of the CCR9 receptor.
Nature, 540, 2016
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5IUA
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12b at 2.2A resolution | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | | Deposit date: | 2016-03-17 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
J.Med.Chem., 59, 2016
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5IU8
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12f at 2.0A resolution | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, ... | | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | | Deposit date: | 2016-03-17 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
J.Med.Chem., 59, 2016
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5IU4
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with ZM241385 at 1.7A resolution | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, ... | | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | | Deposit date: | 2016-03-17 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
J.Med.Chem., 59, 2016
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5IUB
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12x at 2.1A resolution | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | | Deposit date: | 2016-03-17 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
J.Med.Chem., 59, 2016
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5IU7
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12c at 1.9A resolution | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, ... | | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | | Deposit date: | 2016-03-17 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
J.Med.Chem., 59, 2016
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