7OCF
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![BU of 7ocf by Molmil](/molmil-images/mine/7ocf) | Active state GluA1/A2 AMPA receptor in complex with TARP gamma 8 and CNIH2 (LBD-TMD) | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CYCLOTHIAZIDE, GLUTAMIC ACID, ... | Authors: | Zhang, D, Watson, J.F, Matthews, P.M, Cais, O, Greger, I.H. | Deposit date: | 2021-04-26 | Release date: | 2021-06-09 | Last modified: | 2021-06-30 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Gating and modulation of a hetero-octameric AMPA glutamate receptor. Nature, 594, 2021
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178D
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![BU of 178d by Molmil](/molmil-images/mine/178d) | CRYSTAL STRUCTURE OF A DNA DUPLEX CONTAINING 8-HYDROXYDEOXYGUANINE.ADENINE BASE-PAIRS | Descriptor: | DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*(8OG)P*GP*CP*G)-3') | Authors: | McAuley-Hecht, K.E, Leonard, G.A, Gibson, N.J, Thomson, J.B, Watson, W.P, Hunter, W.N, Brown, T. | Deposit date: | 1994-05-19 | Release date: | 1994-10-04 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of a DNA duplex containing 8-hydroxydeoxyguanine-adenine base pairs. Biochemistry, 33, 1994
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6ZDV
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![BU of 6zdv by Molmil](/molmil-images/mine/6zdv) | 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
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6TQ6
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![BU of 6tq6 by Molmil](/molmil-images/mine/6tq6) | 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
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7ZV2
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![BU of 7zv2 by Molmil](/molmil-images/mine/7zv2) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-13 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZVL
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![BU of 7zvl by Molmil](/molmil-images/mine/7zvl) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, GLYCEROL, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-16 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUU
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![BU of 7zuu by Molmil](/molmil-images/mine/7zuu) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-13 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUQ
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![BU of 7zuq by Molmil](/molmil-images/mine/7zuq) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-13 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUP
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![BU of 7zup by Molmil](/molmil-images/mine/7zup) | Human PRMT5:MEP50 structure with Fragment (Example 18) and MTA Bound | Descriptor: | 3-ethylimidazo[4,5-b]pyridin-2-amine, 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-12 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUY
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![BU of 7zuy by Molmil](/molmil-images/mine/7zuy) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-13 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZVU
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![BU of 7zvu by Molmil](/molmil-images/mine/7zvu) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-17 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7UBU
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![BU of 7ubu by Molmil](/molmil-images/mine/7ubu) | |
7V0E
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![BU of 7v0e by Molmil](/molmil-images/mine/7v0e) | |
6TPN
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![BU of 6tpn by Molmil](/molmil-images/mine/6tpn) | 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
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7UWG
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![BU of 7uwg by Molmil](/molmil-images/mine/7uwg) | The crystal structure of the TIR domain-containing protein from Acinetobacter baumannii (AbTir) | Descriptor: | HEXAETHYLENE GLYCOL, Molecular chaperone Tir, SULFATE ION | Authors: | Manik, M.K, Nanson, J.D, Ve, T, Kobe, B. | Deposit date: | 2022-05-03 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Cyclic ADP ribose isomers: Production, chemical structures, and immune signaling. Science, 377, 2022
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7UXU
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![BU of 7uxu by Molmil](/molmil-images/mine/7uxu) | CryoEM structure of the TIR domain from AbTir in complex with 3AD | Descriptor: | Molecular chaperone Tir, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(8-azanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Li, S, Nanson, J.D, Manik, M.K, Gu, W, Landsberg, M.J, Ve, T, Kobe, B. | Deposit date: | 2022-05-06 | Release date: | 2022-09-07 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (2.74 Å) | Cite: | Cyclic ADP ribose isomers: Production, chemical structures, and immune signaling. Science, 377, 2022
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7UXT
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![BU of 7uxt by Molmil](/molmil-images/mine/7uxt) | Crystal structure of ligand-free SeThsA | Descriptor: | GLYCEROL, TRIETHYLENE GLYCOL, USG protein | Authors: | Shi, Y, Masic, V, Mosaiab, T, Nanson, J.D, Kobe, B, Ve, T. | Deposit date: | 2022-05-06 | Release date: | 2022-09-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Cyclic ADP ribose isomers: Production, chemical structures, and immune signaling. Science, 377, 2022
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7UYF
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![BU of 7uyf by Molmil](/molmil-images/mine/7uyf) | Human PRMT5:MEP50 structure with Fragment 4 and MTA Bound | Descriptor: | 4-methyl-1,5-naphthyridin-2-amine, 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, ... | Authors: | Gunn, R.J, Lawson, J.D, Smith, C.R. | Deposit date: | 2022-05-06 | Release date: | 2022-10-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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5KBW
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![BU of 5kbw by Molmil](/molmil-images/mine/5kbw) | |
6TOD
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![BU of 6tod by Molmil](/molmil-images/mine/6tod) | 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
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6TQ9
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![BU of 6tq9 by Molmil](/molmil-images/mine/6tq9) | 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
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6TO7
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![BU of 6to7 by Molmil](/molmil-images/mine/6to7) | 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
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6TPJ
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![BU of 6tpj by Molmil](/molmil-images/mine/6tpj) | 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
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6TQ7
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![BU of 6tq7 by Molmil](/molmil-images/mine/6tq7) | 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
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6TP3
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![BU of 6tp3 by Molmil](/molmil-images/mine/6tp3) | 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
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