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6TQ7
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BU of 6tq7 by Molmil
Crystal structure of the Orexin-1 receptor in complex with SB-334867
分子名称: (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, ...
著者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.
登録日2019-12-16
公開日2020-01-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.6636 Å)
主引用文献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
分子名称: (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, ...
著者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.
登録日2019-12-16
公開日2020-01-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.546 Å)
主引用文献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
分子名称: 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, ...
著者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.
登録日2019-12-13
公開日2020-01-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.608 Å)
主引用文献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
分子名称: (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, ...
著者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.
登録日2019-12-11
公開日2020-01-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献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
分子名称: (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, ...
著者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.
登録日2019-12-16
公開日2020-01-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.655 Å)
主引用文献Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TP4
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Crystal structure of the Orexin-1 receptor in complex with ACT-462206
分子名称: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide, Orexin receptor type 1, ...
著者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.
登録日2019-12-12
公開日2020-01-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.011 Å)
主引用文献Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TPG
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BU of 6tpg by Molmil
Crystal structure of the Orexin-2 receptor in complex with EMPA at 2.74 A resolution
分子名称: N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ...
著者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.
登録日2019-12-13
公開日2020-01-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.741 Å)
主引用文献Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
5OLH
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BU of 5olh by Molmil
Structure of the A2A-StaR2-bRIL562-Vipadenant complex at 2.6A obtained from in meso soaking experiments.
分子名称: (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, ...
著者Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S.
登録日2017-07-27
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OLG
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BU of 5olg by Molmil
Structure of the A2A-StaR2-bRIL562-ZM241385 complex at 1.86A obtained from in meso soaking experiments.
分子名称: (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, ...
著者Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S.
登録日2017-07-27
公開日2018-01-17
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OLO
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BU of 5olo by Molmil
Structure of the A2A-StaR2-bRIL562-Tozadenant complex at 3.1A obtained from in meso soaking experiments.
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ...
著者Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S.
登録日2017-07-28
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献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.
分子名称: (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, ...
著者Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S.
登録日2017-07-28
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.998 Å)
主引用文献Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5N2S
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BU of 5n2s by Molmil
Crystal structure of stabilized A1 receptor in complex with PSB36 at 3.3A resolution
分子名称: 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, Soluble cytochrome b562,Adenosine receptor A1
著者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.
登録日2017-02-08
公開日2017-07-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.303 Å)
主引用文献Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity.
Structure, 25, 2017
5MZP
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BU of 5mzp by Molmil
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with caffeine at 2.1A resolution
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CAFFEINE, ...
著者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.
登録日2017-02-01
公開日2017-07-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity.
Structure, 25, 2017
5OM4
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BU of 5om4 by Molmil
Structure of the A2A-StaR2-bRIL562-Compound 4e complex at 1.86A obtained from in meso soaking experiments (24 hour soak).
分子名称: (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, ...
著者Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S.
登録日2017-07-28
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
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).
分子名称: (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, ...
著者Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S.
登録日2017-07-28
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
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.
分子名称: (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, ...
著者Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S.
登録日2017-07-28
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5NX2
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BU of 5nx2 by Molmil
Crystal structure of thermostabilised full-length GLP-1R in complex with a truncated peptide agonist at 3.7 A resolution
分子名称: 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, ...
著者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.
登録日2017-05-09
公開日2017-06-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.7 Å)
主引用文献Crystal structure of the GLP-1 receptor bound to a peptide agonist.
Nature, 546, 2017
5N2R
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BU of 5n2r by Molmil
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with PSB36 at 2.8A resolution
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 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, Adenosine receptor A2a,Soluble cytochrome b562,ADENOSINE RECEPTOR A2A SOLUBLE CYTOCHROME B562 ADENOSINE RECEPTOR A2A,Adenosine receptor A2a, ...
著者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.
登録日2017-02-08
公開日2017-07-26
最終更新日2017-08-09
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity.
Structure, 25, 2017
5MZJ
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BU of 5mzj by Molmil
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with theophylline at 2.0A resolution
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ...
著者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.
登録日2017-01-31
公開日2017-07-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity.
Structure, 25, 2017
6ZG9
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BU of 6zg9 by Molmil
Structure of M1-StaR-T4L in complex with GSK1034702 at 2.5A
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one, Muscarinic acetylcholine receptor M1,Endolysin,Muscarinic acetylcholine receptor M1, ...
著者Rucktooa, P, Cooke, R.M.
登録日2020-06-18
公開日2021-10-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease.
Cell, 184, 2021
6ZFZ
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BU of 6zfz by Molmil
Structure of M1-StaR-T4L in complex with 77-LH-28-1 at 2.17A
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
著者Rucktooa, P, Cooke, R.M.
登録日2020-06-18
公開日2021-10-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease.
Cell, 184, 2021
6ZG4
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BU of 6zg4 by Molmil
Structure of M1-StaR-T4L in complex with HTL0009936 at 2.35A
分子名称: Muscarinic acetylcholine receptor M1,Endolysin,Muscarinic acetylcholine receptor M1, OLEIC ACID, PHOSPHATE ION, ...
著者Rucktooa, P, Cooke, R.M.
登録日2020-06-18
公開日2021-10-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease.
Cell, 184, 2021
3ZPR
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BU of 3zpr by Molmil
Thermostabilised turkey beta1 adrenergic receptor with 4-methyl-2-(piperazin-1-yl) quinoline bound
分子名称: 4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE, BETA-1 ADRENERGIC RECEPTOR, CHOLESTEROL HEMISUCCINATE, ...
著者Christopher, J.A, Congreve, M, Dore, A.S, Marshall, F.H, Myszka, D.G, Brown, J, Koglin, M, Tehan, B, Errey, J.C, Tate, C.G, Warne, T.
登録日2013-03-01
公開日2013-04-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Biophysical Fragment Screening of the Beta1-Adrenergic Receptor: Identification of High Affinity Aryl Piperazine Leads Using Structure-Based Drug Design.
J.Med.Chem., 56, 2013
3ZPQ
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BU of 3zpq by Molmil
Thermostabilised turkey beta1 adrenergic receptor with 4-(piperazin-1- yl)-1H-indole bound (compound 19)
分子名称: 4-(PIPERAZIN-1-YL)-1H-INDOLE, BETA-1 ADRENERGIC RECEPTOR, CHOLESTEROL HEMISUCCINATE, ...
著者Christopher, J.A, Congreve, M, Dore, A.S, Marshall, F.H, Myszka, D.G, Brown, J, Koglin, M, Tehan, B, Errey, J.C, Tate, C.G, Warne, T.
登録日2013-03-01
公開日2013-04-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Biophysical Fragment Screening of the Beta1-Adrenergic Receptor: Identification of High Affinity Aryl Piperazine Leads Using Structure-Based Drug Design.
J.Med.Chem., 56, 2013
1OI6
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BU of 1oi6 by Molmil
Structure determination of the TMP-complex of EvaD
分子名称: GLYCEROL, PCZA361.16, THYMIDINE-5'-PHOSPHATE
著者Merkel, A.B, Naismith, J.H.
登録日2003-06-09
公開日2004-06-03
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献The Position of a Key Tyrosine in Dtdp-4-Keto-6-Deoxy-D-Glucose-5-Epimerase (Evad) Alters the Substrate Profile for This Rmlc-Like Enzyme
J.Biol.Chem., 279, 2004

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