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6GT3
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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
6WQA
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2.0A angstrom A2a adenosine receptor structure using XFEL data collected in helium atmosphere.
分子名称: (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, ...
著者Lee, M.-Y, Geiger, J, Ishchenko, A, Han, G.W, Barty, A, White, T.A, Gati, C, Batyuk, A, Hunter, M.S, Aquila, A, Boutet, S, Weierstall, U, Cherezov, V, Liu, W.
登録日2020-04-28
公開日2020-11-18
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Harnessing the power of an X-ray laser for serial crystallography of membrane proteins crystallized in lipidic cubic phase
Iucrj, 7, 2020
8FYN
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BU of 8fyn by Molmil
MicroED structure of A2A from plasma milled lamellae
分子名称: (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, ...
著者Martynowycz, M.W, Shiriaeva, A, Clabbers, M.T.B, Nicolas, W.J, Weaver, S.J, Hattne, J, Gonen, T.
登録日2023-01-26
公開日2023-03-08
最終更新日2023-03-22
実験手法ELECTRON CRYSTALLOGRAPHY (2 Å)
主引用文献A robust approach for MicroED sample preparation of lipidic cubic phase embedded membrane protein crystals.
Nat Commun, 14, 2023
6LPL
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A2AR crystallized in EROCOC17+4, SS-ROX at 100 K
分子名称: 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, ...
著者Ihara, K, Hato, M, Nakane, T, Yamashita, K, Kimura-Someya, T, Hosaka, T, Ishizuka-Katsura, Y, Tanaka, R, Tanaka, T, Sugahara, M, Hirata, K, Yamamoto, M, Nureki, O, Tono, K, Nango, E, Iwata, S, Shirouzu, M.
登録日2020-01-11
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Isoprenoid-chained lipid EROCOC 17+4 : a new matrix for membrane protein crystallization and a crystal delivery medium in serial femtosecond crystallography.
Sci Rep, 10, 2020
6IGK
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Crystal Structure of human ETB receptor in complex with Endothelin-3
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CITRIC ACID, Endothelin receptor type B,Endolysin,Endothelin receptor type B, ...
著者Shihoya, W, Izume, T, Inoue, A, Yamashita, K, Kadji, F.M.N, Hirata, K, Aoki, J, Nishizawa, T, Nureki, O.
登録日2018-09-25
公開日2018-11-21
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structures of human ETBreceptor provide mechanistic insight into receptor activation and partial activation.
Nat Commun, 9, 2018
5MZJ
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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
5IU8
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Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12f at 2.0A resolution
分子名称: (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, ...
著者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.
登録日2016-03-17
公開日2016-06-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.002 Å)
主引用文献Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
J.Med.Chem., 59, 2016
8CU7
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Crystal structure of A2AAR-StaR2-bRIL in complex with a novel A2a antagonist, LJ-4517
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol, Adenosine receptor A2a,Soluble cytochrome b562, ...
著者Shiriaeva, A, Park, D.-J, Kim, G, Lee, Y, Hou, X, Jarhad, D.B, Kim, G, Yu, J, Hyun, Y.E, Kim, W, Gao, Z.-G, Jacobson, K.A, Han, G.W, Stevens, R.C, Jeong, L.S, Choi, S, Cherezov, V.
登録日2022-05-16
公開日2022-08-31
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献GPCR Agonist-to-Antagonist Conversion: Enabling the Design of Nucleoside Functional Switches for the A 2A Adenosine Receptor.
J.Med.Chem., 65, 2022
5C1M
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Crystal structure of active mu-opioid receptor bound to the agonist BU72
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol, CHOLESTEROL, ...
著者Huang, W.J, Manglik, A, Venkatakrishnan, A.J, Laeremans, T, Feinberg, E.N, Sanborn, A.L, Kato, H.E, Livingston, K.E, Thorsen, T.S, Kling, R, Granier, S, Gmeiner, P, Husbands, S.M, Traynor, J.R, Weis, W.I, Steyaert, J, Dror, R.O, Kobilka, B.K.
登録日2015-06-15
公開日2015-08-05
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Structural insights into mu-opioid receptor activation.
Nature, 524, 2015
4BVN
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BU of 4bvn by Molmil
Ultra-thermostable beta1-adrenoceptor with cyanopindolol bound
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile, ...
著者Miller, J, Nehme, R, Warne, T, Edwards, P.C, Leslie, A.G.W, Schertler, G, Tate, C.G.
登録日2013-06-26
公開日2014-04-02
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The 2.1 A Resolution Structure of Cyanopindolol-Bound Beta1- Adrenoceptor Identifies an Intramembrane Na+ Ion that Stabilises the Ligand-Free Receptor.
Plos One, 9, 2014
8E0G
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Re-refined model of active mu-opioid receptor (PDB 5c1m) as an adduct with BU72
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol, CHOLESTEROL, ...
著者Munro, T.A.
登録日2022-08-09
公開日2023-10-18
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Reanalysis of a mu opioid receptor crystal structure reveals a covalent adduct with BU72.
Bmc Biol., 21, 2023
5MZP
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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
5IUB
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BU of 5iub by Molmil
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12x at 2.1A resolution
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.
登録日2016-03-17
公開日2016-06-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
J.Med.Chem., 59, 2016
5OM1
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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
6QZH
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Structure of the human CC Chemokine Receptor 7 in complex with the intracellular allosteric antagonist Cmp2105 and the insertion protein Sialidase NanA
分子名称: 3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide, C-C chemokine receptor type 7,Sialidase A,C-C chemokine receptor type 7, D(-)-TARTARIC ACID, ...
著者Jaeger, K, Bruenle, S, Weinert, T, Guba, W, Muehle, J, Miyazaki, T, Weber, M, Furrer, A, Haenggi, N, Tetaz, T, Huang, C.Y, Mattle, D, Vonach, J.M, Gast, A, Kuglstatter, A, Rudolph, M.G, Nogly, P, Benz, J, Dawson, R.J.P, Standfuss, J.
登録日2019-03-11
公開日2019-09-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural Basis for Allosteric Ligand Recognition in the Human CC Chemokine Receptor 7.
Cell, 178, 2019
8CIC
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Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with clinical candidate Etrumadenant
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile, ...
著者Cheng, R.K.Y, Markovic-Mueller, S, Hennig, M.
登録日2023-02-09
公開日2023-05-31
最終更新日2023-06-14
実験手法X-RAY DIFFRACTION (2.102 Å)
主引用文献Crystal structure of adenosine A 2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction.
Commun Chem, 6, 2023
6TOD
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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
8C9W
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Crystal structure of the adenosine A2A receptor (construct A2A-PSB2-bRIL) complexed with Etrumadenant at the orthosteric pocket
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile, ...
著者Strater, N, Claff, T, Schlegel, J.G, Voss, J.H, Vaassen, V, Muller, C.E.
登録日2023-01-23
公開日2023-07-12
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.114 Å)
主引用文献Crystal structure of adenosine A 2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction.
Commun Chem, 6, 2023
6IBB
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Crystal structure of the rat isoform of the succinate receptor SUCNR1 (GPR91) in complex with a nanobody
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{S},5~{R})-hexane-2,5-diol, CHOLESTEROL, ...
著者Haffke, M, Jaakola, V.-P.
登録日2018-11-29
公開日2019-08-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Structural basis of species-selective antagonist binding to the succinate receptor.
Nature, 574, 2019
6TOS
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Crystal structure of the Orexin-1 receptor in complex with GSK1059865
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, 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2019-12-11
公開日2020-01-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.13 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
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
5NLX
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A2A Adenosine receptor room-temperature structure determined by serial millisecond crystallography
分子名称: 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, ...
著者Weinert, T, Cheng, R, James, D, Gashi, D, Nogly, P, Jaeger, K, Dore, A.S, Geng, T, Cooke, R, Hennig, M, Standfuss, J.
登録日2017-04-05
公開日2017-09-27
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
5WIV
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Structure of the sodium-bound human D4 Dopamine receptor in complex with Nemonapride
分子名称: D(4) dopamine receptor, soluble cytochrome b562 chimera, DI(HYDROXYETHYL)ETHER, ...
著者Wacker, D, Wang, S, Levit, A, Che, T, Betz, R.M, McCorvy, J.D, Venkatakrishnan, A.J, Huang, X.-P, Dror, R.O, Shoichet, B.K, Roth, B.L.
登録日2017-07-20
公開日2017-10-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.143 Å)
主引用文献D4 dopamine receptor high-resolution structures enable the discovery of selective agonists.
Science, 358, 2017
6I9K
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Crystal structure of Jumping Spider Rhodopsin-1 bound to 9-cis retinal
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Kumopsin1, RETINAL
著者Varma, N, Mutt, E, Muehle, J, Panneels, V, Terakita, A, Deupi, X, Nogly, P, Schertler, F.X.G, Lesca, E.
登録日2018-11-23
公開日2019-07-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.145 Å)
主引用文献Crystal structure of jumping spider rhodopsin-1 as a light sensitive GPCR.
Proc.Natl.Acad.Sci.USA, 116, 2019
6ZFZ
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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

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