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PDB: 64 件

2JJC
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Hsp90 alpha ATPase domain with bound small molecule fragment
分子名称: DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, PYRIMIDIN-2-AMINE
著者Congreve, M, Chessari, G, Tisi, D, Woodhead, A.J.
登録日2008-03-31
公開日2008-07-15
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Recent Developments in Fragment-Based Drug Discovery.
J.Med.Chem., 51, 2008
3UZA
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BU of 3uza by Molmil
Thermostabilised Adenosine A2A receptor in complex with 6-(2,6-Dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine
分子名称: 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine, Adenosine receptor A2a
著者Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Tehan, B, Zhukov, A, Weir, M, Marshall, F.H.
登録日2011-12-07
公開日2012-03-21
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.273 Å)
主引用文献Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design
J.Med.Chem., 55, 2012
3UZC
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Thermostabilised Adenosine A2A receptor in complex with 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
分子名称: 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, Adenosine A2A Receptor
著者Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Zhukov, A, Weir, M, Marshall, F.H.
登録日2011-12-07
公開日2012-03-21
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.341 Å)
主引用文献Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design
J.Med.Chem., 55, 2012
5A8E
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thermostabilised beta1-adrenoceptor with rationally designed inverse agonist 7-methylcyanopindolol bound
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile, ...
著者Sato, T, Baker, J.G, Warne, T, Brown, G.A, Congreve, M, Leslie, A.G.W, Tate, C.G.
登録日2015-07-15
公開日2015-09-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Pharmacological Analysis and Structure Determination of 7-Methylcyanopindolol-Bound Beta1-Adrenergic Receptor.
Mol.Pharmacol., 88, 2015
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
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)
分子名称: 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, OLEIC ACID
著者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.
登録日2015-07-09
公開日2015-08-12
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.603 Å)
主引用文献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
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
分子名称: 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, ...
著者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.
登録日2015-07-09
公開日2015-08-12
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.101 Å)
主引用文献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
5LWE
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BU of 5lwe by Molmil
Crystal structure of the human CC chemokine receptor type 9 (CCR9) in complex with vercirnon
分子名称: C-C chemokine receptor type 9, CHOLESTEROL, MALONATE ION, ...
著者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.
登録日2016-09-16
公開日2016-12-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Intracellular allosteric antagonism of the CCR9 receptor.
Nature, 540, 2016
4AUA
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BU of 4aua by Molmil
Liganded X-ray crystal structure of cyclin dependent kinase 6 (CDK6)
分子名称: 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone, CYCLIN-DEPENDENT KINASE 6
著者Cho, Y.S, Angove, H, Brain, C, Chen, C.H.T, Cheng, R, Chopra, R, Chung, K, Congreve, M, Dagostin, C, Davis, D, Feltell, R, Giraldes, J, Hiscock, S, Kim, S, Kovats, S, Lagu, B, Lewry, K, Loo, A, Lu, Y, Luzzio, M, Maniara, W, Mcmenamin, R, Mortenson, P, Benning, R, O'Reilly, M, Rees, D, Shen, J, Smith, T, Wang, Y, Williams, G, Woolford, A, Wrona, W, Xu, M, Yang, F, Howard, S.
登録日2012-05-15
公開日2013-02-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
6GT3
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BU of 6gt3 by Molmil
Crystal Structure of the A2A-StaR2-bRIL562 in complex with AZD4635 at 2.0A resolution
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ...
著者Borodovsky, A, Wang, Y, Deng, N, Ye, M, Stephen, T.L, Goodwin, K, Goodwin, R, Strittmatter, N, Shaw, J, Sachsenmeier, K, Clarke, J.D, Hay, C, Reimer, C, Andrews, S.P, Brown, G.A, Congreve, M, Cheng, R.K.Y, Dore, A.S, Mason, J.S, Marshall, F.H, Weir, M.P, Lyne, P, Woessner, R.
登録日2018-06-15
公開日2019-06-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Small molecule AZD4635 inhibitor of A2AR signaling rescues immune cell function including CD103+ dendritic cells enhancing anti-tumor immunity
J Immunother Cancer, 2020
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
6ZDR
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Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 4d
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ...
著者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.
登録日2020-06-15
公開日2020-09-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.918 Å)
主引用文献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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Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 5d
分子名称: (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, ...
著者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.
登録日2020-06-15
公開日2020-09-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists.
Angew.Chem.Int.Ed.Engl., 59, 2020
3RFM
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BU of 3rfm by Molmil
Thermostabilised adenosine A2A receptor in complex with caffeine
分子名称: Adenosine receptor A2a, CAFFEINE
著者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.
登録日2011-04-06
公開日2011-09-07
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (3.598 Å)
主引用文献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
分子名称: 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
著者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.
登録日2011-04-05
公開日2011-09-07
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (3.309 Å)
主引用文献Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Structure, 19, 2011
6FFH
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Crystal Structure of mGluR5 in complex with Fenobam at 2.65 A
分子名称: (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, ...
著者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.
登録日2018-01-08
公開日2018-03-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献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
6FFI
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Crystal Structure of mGluR5 in complex with MMPEP at 2.2 A
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, ...
著者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.
登録日2018-01-08
公開日2018-03-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献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
1OEV
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BU of 1oev by Molmil
Oxidation state of protein tyrosine phosphatase 1B
分子名称: MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1
著者van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H.
登録日2003-03-31
公開日2003-06-12
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
1OEU
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BU of 1oeu by Molmil
Oxidation state of protein tyrosine phosphatase 1B
分子名称: MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1
著者van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H.
登録日2003-03-31
公開日2003-06-12
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
1OES
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BU of 1oes by Molmil
Oxidation state of protein tyrosine phosphatase 1B
分子名称: MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1
著者van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H.
登録日2003-03-31
公開日2003-06-12
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
1OET
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BU of 1oet by Molmil
Oxidation state of protein tyrosine phosphatase 1B
分子名称: -TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1, MAGNESIUM ION
著者van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H.
登録日2003-03-31
公開日2003-06-12
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
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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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
6TP6
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Crystal structure of the Orexin-1 receptor in complex with filorexant
分子名称: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CHLORIDE ION, 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 (2.338 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

 

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