5V54
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![BU of 5v54 by Molmil](/molmil-images/mine/5v54) | Crystal structure of 5-HT1B receptor in complex with methiothepin | Descriptor: | 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine, 5-hydroxytryptamine receptor 1B,OB-1 fused 5-HT1b receptor,5-hydroxytryptamine receptor 1B | Authors: | Yin, W.C, Zhou, X.E, Yang, D, de Waal, P, Wang, M.T, Dai, A, Cai, X, Huang, C.Y, Liu, P, Yin, Y, Liu, B, Caffrey, M, Melcher, K, Xu, Y, Wang, M.W, Xu, H.E, Jiang, Y. | Deposit date: | 2017-03-13 | Release date: | 2018-02-07 | Method: | X-RAY DIFFRACTION (3.9 Å) | Cite: | A common antagonistic mechanism for class A GPCRs revealed by the structure of the human 5-HT1B serotonin receptor bound to an antagonist Cell Discov, 2018
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5ULN
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![BU of 5uln by Molmil](/molmil-images/mine/5uln) | Synthesis of novel seleno ureido containing compounds as SLC-0111 analogs. Investigations on carbonic anhydrases activity, glutathione peroxidase and X-ray crystallography | Descriptor: | 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Peat, T.S, Angeli, A, Tanini, D, Bartolucci, G, Capperucci, A, Supuran, C.T, Carta, F. | Deposit date: | 2017-01-25 | Release date: | 2017-10-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors. ACS Med Chem Lett, 8, 2017
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5OGA
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![BU of 5oga by Molmil](/molmil-images/mine/5oga) | Structure of minimal i-motif domain | Descriptor: | DNA (5'-D(*TP*(DCP)P*GP*TP*TP*CP*(DCP)P*GP*TP*TP*TP*TP*TP*CP*GP*TP*TP*CP*CP*GP*T)-3') | Authors: | Mir, B, Serrano, I, Buitrago, D, Orozco, M, Escaja, N, Gonzalez, C. | Deposit date: | 2017-07-12 | Release date: | 2017-11-29 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Prevalent Sequences in the Human Genome Can Form Mini i-Motif Structures at Physiological pH. J. Am. Chem. Soc., 139, 2017
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5UMC
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![BU of 5umc by Molmil](/molmil-images/mine/5umc) | Synthesis of novel seleno ureido containing compounds as SLC-0111 analogs. Investigations on carbonic anhydrases activity, glutathione peroxidase and X-ray crystallography | Descriptor: | Carbonic anhydrase 2, GLYCEROL, UNKNOWN LIGAND, ... | Authors: | Peat, T.S, Angeli, A, Tanini, D, Bartolucci, G, Capperucci, A, Supuran, C.T, Carta, F. | Deposit date: | 2017-01-26 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors. ACS Med Chem Lett, 8, 2017
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5S3E
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![BU of 5s3e by Molmil](/molmil-images/mine/5s3e) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z274553586 | Descriptor: | 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid, DIMETHYL SULFOXIDE, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S3U
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![BU of 5s3u by Molmil](/molmil-images/mine/5s3u) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0041 | Descriptor: | Non-structural protein 3, [(3R,5R)-5-methylpiperidin-3-yl]methanol | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.078 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S2B
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![BU of 5s2b by Molmil](/molmil-images/mine/5s2b) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z373769142 | Descriptor: | N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S49
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![BU of 5s49 by Molmil](/molmil-images/mine/5s49) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z56866006 | Descriptor: | 3-AMINO-1,2,4-TRIAZOLE, DIMETHYL SULFOXIDE, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S2S
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![BU of 5s2s by Molmil](/molmil-images/mine/5s2s) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434894 | Descriptor: | Non-structural protein 3, ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.104 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S39
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![BU of 5s39 by Molmil](/molmil-images/mine/5s39) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z165170770 | Descriptor: | DIMETHYL SULFOXIDE, N-methyl-4-sulfamoylbenzamide, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.164 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S1C
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![BU of 5s1c by Molmil](/molmil-images/mine/5s1c) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3034471507 | Descriptor: | 1-(5-bromopyridin-3-yl)methanamine, DIMETHYL SULFOXIDE, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.174 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S3Q
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![BU of 5s3q by Molmil](/molmil-images/mine/5s3q) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0013 | Descriptor: | (2R,3R)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S24
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![BU of 5s24 by Molmil](/molmil-images/mine/5s24) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-697611 | Descriptor: | 2-(1H-benzimidazol-1-yl)-N-methylacetamide, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S43
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![BU of 5s43 by Molmil](/molmil-images/mine/5s43) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024661 | Descriptor: | 5-bromo-2-hydroxybenzonitrile, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S2N
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![BU of 5s2n by Molmil](/molmil-images/mine/5s2n) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1787627869 | Descriptor: | 5-chloranyl-~{N}-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrimidin-4-amine, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.133 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S32
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![BU of 5s32 by Molmil](/molmil-images/mine/5s32) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781943 | Descriptor: | N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.166 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S3I
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![BU of 5s3i by Molmil](/molmil-images/mine/5s3i) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z50145861 | Descriptor: | 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5O6F
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![BU of 5o6f by Molmil](/molmil-images/mine/5o6f) | NMR structure of cold shock protein A from Corynebacterium pseudotuberculosis | Descriptor: | Cold-shock protein | Authors: | Caruso, I.P, Panwalkar, V, Coronado, M.A, Dingley, A.J, Cornelio, M.L, Willbold, D, Arni, R.K, Eberle, R.J. | Deposit date: | 2017-06-06 | Release date: | 2017-07-19 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Structure and interaction of Corynebacterium pseudotuberculosis cold shock protein A with Y-box single-stranded DNA fragment. FEBS J., 285, 2018
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5S3Z
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![BU of 5s3z by Molmil](/molmil-images/mine/5s3z) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0140 | Descriptor: | (3R,4S)-4-(3-methoxyphenyl)oxan-3-amine, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S1O
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![BU of 5s1o by Molmil](/molmil-images/mine/5s1o) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STL414928 | Descriptor: | 2H-pyrazolo[3,4-b]pyridin-5-amine, DIMETHYL SULFOXIDE, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S2C
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![BU of 5s2c by Molmil](/molmil-images/mine/5s2c) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z45612755 | Descriptor: | N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.092 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S2O
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![BU of 5s2o by Molmil](/molmil-images/mine/5s2o) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z645232558 | Descriptor: | Non-structural protein 3, [1-(pyrimidin-2-yl)piperidin-4-yl]methanol | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.091 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S35
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![BU of 5s35 by Molmil](/molmil-images/mine/5s35) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z68404778 | Descriptor: | Non-structural protein 3, ~{N}-(4-phenylazanylphenyl)ethanamide | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.099 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S1A
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![BU of 5s1a by Molmil](/molmil-images/mine/5s1a) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-43406 | Descriptor: | 5-amino-3-methyl-1H-pyrazole-4-carbonitrile, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.079 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S3L
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![BU of 5s3l by Molmil](/molmil-images/mine/5s3l) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z54628578 | Descriptor: | N-methylpyrimidin-2-amine, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.091 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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