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6TOS
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BU of 6tos by Molmil
Crystal structure of the Orexin-1 receptor in complex with GSK1059865
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, Orexin receptor type 1, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-11
Release date:2020-01-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TQ6
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BU of 6tq6 by Molmil
Crystal structure of the Orexin-1 receptor in complex with Compound 14
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, Orexin receptor type 1, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-16
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.546 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TPN
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BU of 6tpn by Molmil
Crystal structure of the Orexin-2 receptor in complex with HTL6641 at 2.61 A resolution
Descriptor: 2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, NITRATE ION, OLEIC ACID, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-13
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.608 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TOD
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BU of 6tod by Molmil
Crystal structure of the Orexin-1 receptor in complex with EMPA
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-11
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TQ9
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BU of 6tq9 by Molmil
Crystal structure of the Orexin-1 receptor in complex with SB-408124
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea, Orexin receptor type 1, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-16
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.655 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TO7
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BU of 6to7 by Molmil
Crystal structure of the Orexin-1 receptor in complex with suvorexant at 2.29 A resolution
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, Orexin receptor type 1, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-11
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TPJ
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BU of 6tpj by Molmil
Crystal structure of the Orexin-2 receptor in complex with suvorexant at 2.76 A resolution
Descriptor: AMMONIUM ION, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-13
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TQ7
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BU of 6tq7 by Molmil
Crystal structure of the Orexin-1 receptor in complex with SB-334867
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea, Orexin receptor type 1, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-16
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.6636 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TP3
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BU of 6tp3 by Molmil
Crystal structure of the Orexin-1 receptor in complex with daridorexant
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, Orexin receptor type 1, SULFATE ION, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-12
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.04 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TOT
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BU of 6tot by Molmil
Crystal structure of the Orexin-1 receptor in complex with lemborexant
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide, Orexin receptor type 1, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-11
Release date:2020-01-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
2TGF
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BU of 2tgf by Molmil
THE SOLUTION STRUCTURE OF HUMAN TRANSFORMING GROWTH FACTOR ALPHA
Descriptor: TRANSFORMING GROWTH FACTOR-ALPHA
Authors:Harvey, T.S, Wilkinson, A.J, Tappin, M.J, Cooke, R.M, Campbell, I.D.
Deposit date:1991-01-23
Release date:1993-04-15
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:The solution structure of human transforming growth factor alpha.
Eur.J.Biochem., 198, 1991
5EE7
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BU of 5ee7 by Molmil
Crystal structure of the human glucagon receptor (GCGR) in complex with the antagonist MK-0893
Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid, Glucagon receptor,Endolysin,Glucagon receptor, ...
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:2024-01-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Extra-helical binding site of a glucagon receptor antagonist.
Nature, 533, 2016
3TGF
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BU of 3tgf by Molmil
THE SOLUTION STRUCTURE OF HUMAN TRANSFORMING GROWTH FACTOR ALPHA
Descriptor: TRANSFORMING GROWTH FACTOR-ALPHA
Authors:Harvey, T.S, Wilkinson, A.J, Tappin, M.J, Cooke, R.M, Campbell, I.D.
Deposit date:1991-01-23
Release date:1993-04-15
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:The solution structure of human transforming growth factor alpha.
Eur.J.Biochem., 198, 1991
1IRL
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BU of 1irl by Molmil
THE SOLUTION STRUCTURE OF THE F42A MUTANT OF HUMAN INTERLEUKIN 2
Descriptor: INTERLEUKIN-2
Authors:Mott, H.R, Baines, B.S, Hall, R.M, Cooke, R.M, Driscoll, P.C, Weir, M.P, Campbell, I.D.
Deposit date:1995-08-25
Release date:1995-12-07
Last modified:2021-11-03
Method:SOLUTION NMR
Cite:The solution structure of the F42A mutant of human interleukin 2.
J.Mol.Biol., 247, 1995
1HD9
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BU of 1hd9 by Molmil
The Bowman-Birk Inhibitor Reactive Site Loop Sequence Represents an Independent Structural Beta-Hairpin Motif
Descriptor: BOWMAN-BIRK INHIBITOR DERIVED PEPTIDE
Authors:Brauer, A.B.E, Kelly, G, McBride, J.D, Cooke, R.M, Matthews, S.J, Leatherbarrow, R.J.
Deposit date:2000-11-13
Release date:2001-03-29
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:The Bowman-Birk Inhibitor Reactive Site Loop Sequence Represents an Independent Structural Beta-Hairpin Motif
J.Mol.Biol., 306, 2001
4K5Y
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BU of 4k5y by Molmil
Crystal structure of human corticotropin-releasing factor receptor 1 (CRF1R) in complex with the antagonist CP-376395
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine, ...
Authors:Hollenstein, K, Kean, J, Bortolato, A, Cheng, R.K.Y, Dore, A.S, Jazayeri, A, Cooke, R.M, Weir, M, Marshall, F.H.
Deposit date:2013-04-15
Release date:2013-07-17
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.977 Å)
Cite:Structure of class B GPCR corticotropin-releasing factor receptor 1.
Nature, 499, 2013
1HRJ
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BU of 1hrj by Molmil
HUMAN RANTES, NMR, 13 STRUCTURES
Descriptor: HUMAN REGULATED UPON ACTIVATION NORMAL T-CELL EXPRESSED AND SECRETED
Authors:Chung, C, Cooke, R.M, Proudfoot, A.E.I, Wells, T.N.C.
Deposit date:1995-08-18
Release date:1996-10-14
Last modified:2022-02-23
Method:SOLUTION NMR
Cite:The three-dimensional solution structure of RANTES.
Biochemistry, 34, 1995
7ARO
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BU of 7aro by Molmil
Crystal structure of the non-ribose partial agonist LUF5833 bound to the adenosine A2A receptor
Descriptor: 2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ...
Authors:Verdon, G, Amelia, T, van Veldhoven, J, Falsini, M, Liu, R, Heitman, L, van Westen, G, Segala, E, Cheng, R, Cooke, R, van der Es, D, Ijzerman, A.
Deposit date:2020-10-25
Release date:2021-04-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.119 Å)
Cite:Crystal Structure and Subsequent Ligand Design of a Nonriboside Partial Agonist Bound to the Adenosine A 2A Receptor.
J.Med.Chem., 64, 2021
6ZDR
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BU of 6zdr by Molmil
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 4d
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ...
Authors:Verdon, G, Jespers, W, Azuaje, J, Majellaro, M, Keranen, H, Garcia-mera, X, Congreve, M, Deflorian, F, de Graaf, C, Zhukov, A, Dore, A, Mason, J, Aqvist, J, Cooke, R, Sotelo, E, Gutierrez-de-Teran, H.
Deposit date:2020-06-15
Release date:2020-09-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.918 Å)
Cite:X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists.
Angew.Chem.Int.Ed.Engl., 59, 2020
6ZDV
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BU of 6zdv by Molmil
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 5d
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:Verdon, G, Jespers, W, Azuaje, J, Majellaro, M, Keranen, H, Garcia-mera, X, Congreve, M, Deflorian, F, de Graaf, C, Zhukov, A, Dore, A, Mason, J, Aqvist, J, Cooke, R, Sotelo, E, Gutierrez-de-Teran, H.
Deposit date:2020-06-15
Release date:2020-09-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists.
Angew.Chem.Int.Ed.Engl., 59, 2020
5NM2
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BU of 5nm2 by Molmil
A2A Adenosine receptor cryo structure
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:Weinert, T, Cheng, R, James, D, Gashi, D, Nogly, P, Jaeger, K, Dore, A.S, Geng, T, Cooke, R, Hennig, M, Standfuss, J.
Deposit date:2017-04-05
Release date:2017-09-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.948 Å)
Cite:Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
5OM1
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BU of 5om1 by Molmil
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
5NLX
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BU of 5nlx by Molmil
A2A Adenosine receptor room-temperature structure determined by serial millisecond crystallography
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,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ...
Authors:Weinert, T, Cheng, R, James, D, Gashi, D, Nogly, P, Jaeger, K, Dore, A.S, Geng, T, Cooke, R, Hennig, M, Standfuss, J.
Deposit date:2017-04-05
Release date:2017-09-27
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
5OLZ
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BU of 5olz by Molmil
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
5OLV
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BU of 5olv by Molmil
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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