Author results

2WTX
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INSIGHT INTO THE MECHANISM OF ENZYMATIC GLYCOSYLTRANSFER WITH RETENTION THROUGH THE SYNTHESIS AND ANALYSIS OF BISUBSTRATE GLYCOMIMETICS OF TREHALOSE-6-PHOSPHATE SYNTHASE
Descriptor:ALPHA, ALPHA-TREHALOSE-PHOSPHATE SYNTHASE [UDP-FORMING], 1,2-ETHANEDIOL, ...
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:2011-07-13
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
5CGC
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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:Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, OLEIC ACID, 2-(N-MORPHOLINO)-ETHANESULFONIC 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:2015-12-16
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
5CGD
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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:Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, OLEIC ACID, 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile
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:2015-12-16
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
4OO9
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STRUCTURE OF THE HUMAN CLASS C GPCR METABOTROPIC GLUTAMATE RECEPTOR 5 TRANSMEMBRANE DOMAIN IN COMPLEX WITH THE NEGATIVE ALLOSTERIC MODULATOR MAVOGLURANT
Descriptor:Metabotropic glutamate receptor 5, Lysozyme, Metabotropic glutamate receptor 5 chimera, ...
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:2017-07-26
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of class C GPCR metabotropic glutamate receptor 5 transmembrane domain.
Nature, 511, 2014
2VZY
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CRYSTAL STRUCTURE OF RV0802C FROM MYCOBACTERIUM TUBERCULOSIS IN AN UNLIGANDED FORM.
Descriptor:RV0802C, ACETATE ION, SULFATE ION, ...
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
2VZZ
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CRYSTAL STRUCTURE OF RV0802C FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH SUCCINYL-COA
Descriptor:RV0802C, SUCCINYL-COENZYME A
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 (2.3 Å)
Cite:Rv0802C from Mycobacterium Tuberculosis: The First Structure of a Succinyltransferase with the Gnat Fold.
Acta Crystallogr.,Sect.F, 64, 2008
3PWH
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THERMOSTABILISED ADENOSINE A2A RECEPTOR
Descriptor:Adenosine receptor A2a, 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: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:2012-06-20
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
3REY
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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:2012-06-20
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
3RFM
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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:2012-06-20
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
5EE7
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CRYSTAL STRUCTURE OF THE HUMAN GLUCAGON RECEPTOR (GCGR) IN COMPLEX WITH THE ANTAGONIST MK-0893
Descriptor:Glucagon receptor,Endolysin,Glucagon receptor, 3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid, OLEIC ACID, ...
Authors:Jazayeri, A., Dore, A.S., Lamb, D., Krishnamurthy, H., Southall, S.M., Baig, A.H., Bortolato, A., Koglin, M., Robertson, N.J., Errey, J.C., Andrews, S.P., Brown, A.J.H., Cooke, R.M., Weir, M., Marshall, F.H.
Deposit date:2015-10-22
Release date:2016-04-20
Last modified:2016-05-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Extra-helical binding site of a glucagon receptor antagonist.
Nature, 533, 2016
5IU4
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CRYSTAL STRUCTURE OF STABILIZED A2A ADENOSINE RECEPTOR A2AR-STAR2-BRIL IN COMPLEX WITH ZM241385 AT 1.7A RESOLUTION
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, SODIUM ION, 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:2018-01-31
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
5IU7
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CRYSTAL STRUCTURE OF STABILIZED A2A ADENOSINE RECEPTOR A2AR-STAR2-BRIL IN COMPLEX WITH COMPOUND 12C AT 1.9A RESOLUTION
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, SODIUM ION, 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:2016-07-27
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
5IU8
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CRYSTAL STRUCTURE OF STABILIZED A2A ADENOSINE RECEPTOR A2AR-STAR2-BRIL IN COMPLEX WITH COMPOUND 12F AT 2.0A RESOLUTION
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, SODIUM ION, 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:2017-11-22
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
5IUA
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CRYSTAL STRUCTURE OF STABILIZED A2A ADENOSINE RECEPTOR A2AR-STAR2-BRIL IN COMPLEX WITH COMPOUND 12B AT 2.2A RESOLUTION
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, SODIUM ION, 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, ...
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:2017-11-29
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
5IUB
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CRYSTAL STRUCTURE OF STABILIZED A2A ADENOSINE RECEPTOR A2AR-STAR2-BRIL IN COMPLEX WITH COMPOUND 12X AT 2.1A RESOLUTION
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, SODIUM ION, N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[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:2016-07-27
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
5LWE
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CRYSTAL STRUCTURE OF THE HUMAN CC CHEMOKINE RECEPTOR TYPE 9 (CCR9) IN COMPLEX WITH VERCIRNON
Descriptor:C-C chemokine receptor type 9, Vercirnon, OLEIC ACID, ...
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:2016-12-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Intracellular allosteric antagonism of the CCR9 receptor.
Nature, 540, 2016
5MZJ
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CRYSTAL STRUCTURE OF STABILIZED A2A ADENOSINE RECEPTOR A2AR-STAR2-BRIL IN COMPLEX WITH THEOPHYLLINE AT 2.0A RESOLUTION
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, SODIUM ION, THEOPHYLLINE, ...
Authors:Cheng, R.K.Y., Segala, E., Robertson, N., Deflorian, F., Dore, A.S., Errey, J.C., Fiez-Vandal, C., Marshall, F.H., Cooke, R.M.
Deposit date:2017-01-31
Release date:2017-07-26
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity.
Structure, 25, 2017
5MZP
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CRYSTAL STRUCTURE OF STABILIZED A2A ADENOSINE RECEPTOR A2AR-STAR2-BRIL IN COMPLEX WITH CAFFEINE AT 2.1A RESOLUTION
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, SODIUM ION, CAFFEINE, ...
Authors:Cheng, K.Y.R., Segala, E., Robertson, N., Deflorian, F., Dore, A.S., Errey, J.C., Fiez-Vandal, C., Marshall, F.H., Cooke, R.M.
Deposit date:2017-02-01
Release date:2017-07-26
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity.
Structure, 25, 2017
5N2R
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CRYSTAL STRUCTURE OF STABILIZED A2A ADENOSINE RECEPTOR A2AR-STAR2-BRIL IN COMPLEX WITH PSB36 AT 2.8A RESOLUTION
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,ADENOSINE RECEPTOR A2A SOLUBLE CYTOCHROME B562 ADENOSINE RECEPTOR A2A,Adenosine receptor A2a, SODIUM ION, 1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione, ...
Authors:Cheng, R.K.Y., Segala, E., Robertson, N., Deflorian, F., Dore, A.S., Errey, J.C., Fiez-Vandal, C., Marshall, F.H., Cooke, R.M.
Deposit date:2017-02-08
Release date:2017-07-26
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity.
Structure, 25, 2017
5N2S
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CRYSTAL STRUCTURE OF STABILIZED A1 RECEPTOR IN COMPLEX WITH PSB36 AT 3.3A RESOLUTION
Descriptor:Soluble cytochrome b562,Adenosine receptor A1, 1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione, SULFATE ION
Authors:Cheng, R.K.Y., Segala, E., Robertson, N., Deflorian, F., Dore, A.S., Errey, J.C., Fiez-Vandal, C., Marshall, F.H., Cooke, R.M.
Deposit date:2017-02-08
Release date:2017-07-26
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (3.303 Å)
Cite:Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity.
Structure, 25, 2017
5NX2
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CRYSTAL STRUCTURE OF THERMOSTABILISED FULL-LENGTH GLP-1R IN COMPLEX WITH A TRUNCATED PEPTIDE AGONIST AT 3.7 A RESOLUTION
Descriptor:Glucagon-like peptide 1 receptor, truncated peptide agonist, N-ACETYL-D-GLUCOSAMINE, ...
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
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:Crystal structure of the GLP-1 receptor bound to a peptide agonist.
Nature, 546, 2017
5OLG
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STRUCTURE OF THE A2A-STAR2-BRIL562-ZM241385 COMPLEX AT 1.86A OBTAINED FROM IN MESO SOAKING EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, 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:2017-07-27
Release date:2018-01-17
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
5OLH
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STRUCTURE OF THE A2A-STAR2-BRIL562-VIPADENANT COMPLEX AT 2.6A OBTAINED FROM IN MESO SOAKING EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, OLEIC ACID, ...
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
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
5OLO
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STRUCTURE OF THE A2A-STAR2-BRIL562-TOZADENANT COMPLEX AT 3.1A OBTAINED FROM IN MESO SOAKING EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide, 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
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
5OLV
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STRUCTURE OF THE A2A-STAR2-BRIL562-LUAA47070 COMPLEX AT 2.0A OBTAINED FROM IN MESO SOAKING EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide, SODIUM ION, ...
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
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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