5F76
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![BU of 5f76 by Molmil](/molmil-images/mine/5f76) | Crystal structure of Mutant S12T of Adenosine/Methylthioadenosine Phosphorylase from Schistosoma mansoni in complex with Methylthioadenosine | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylthioadenosine phosphorylase, SULFATE ION | Authors: | Torini, J.R.S, Brandao-Neto, J, DeMarco, R, Pereira, H.M. | Deposit date: | 2015-12-07 | Release date: | 2016-12-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway. PLoS Negl Trop Dis, 10, 2016
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5F7X
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![BU of 5f7x by Molmil](/molmil-images/mine/5f7x) | Crystal structure of Mutant Q289L of adenosine/Methylthioadenosine phosphorylase from Schistosoma mansoni in complex with Tubercidin | Descriptor: | '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, Methylthioadenosine phosphorylase, SULFATE ION | Authors: | Torini, J.R, Brandao-Neto, J, DeMarco, R, Pereira, H.M. | Deposit date: | 2015-12-08 | Release date: | 2016-12-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway. PLoS Negl Trop Dis, 10, 2016
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5F78
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![BU of 5f78 by Molmil](/molmil-images/mine/5f78) | Crystal structure of Mutant N87T of adenosine/Methylthioadenosine phosphorylase from Schistosoma mansoni in APO form | Descriptor: | Methylthioadenosine phosphorylase, SULFATE ION | Authors: | Torini, J.R.S, Brandao-Neto, J, DeMarco, R, Pereira, H.M. | Deposit date: | 2015-12-07 | Release date: | 2016-12-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8518 Å) | Cite: | Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway. PLoS Negl Trop Dis, 10, 2016
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4Z51
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![BU of 4z51 by Molmil](/molmil-images/mine/4z51) | High Resolution Human Septin 3 GTPase domain | Descriptor: | MAGNESIUM ION, Neuronal-specific septin-3, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | Authors: | Valadares, N.F, Macedo, J.N, Leonardo, D.A, Brandao-Neto, J, Pereira, H.M, Matos, S.O, Araujo, A.P.U, Garratt, R.C. | Deposit date: | 2015-04-02 | Release date: | 2016-04-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | A complete compendium of crystal structures for the human SEPT3 subgroup reveals functional plasticity at a specific septin interface Iucrj, 2020
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5FAK
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![BU of 5fak by Molmil](/molmil-images/mine/5fak) | Crystal structure of Double Mutant S12T and N87T of Adenosine/Methylthioadenosine Phosphorylase from Schistosoma mansoni in complex with Adenine | Descriptor: | ADENINE, Methylthioadenosine phosphorylase, SULFATE ION | Authors: | Torini, J.R, Brandao-Neto, J, DeMarco, R, Pereira, H.M. | Deposit date: | 2015-12-11 | Release date: | 2016-12-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway. PLoS Negl Trop Dis, 10, 2016
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6MQL
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![BU of 6mql by Molmil](/molmil-images/mine/6mql) | Crystal Structure of GTPase Domain of Human Septin 12 Mutant T89M | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Septin-12 | Authors: | Castro, D.K.S.V, Pereira, H.M, Brandao-Neto, J, Ulian, A.P.U, Garratt, R.C. | Deposit date: | 2018-10-10 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Crystal Structure of GTPase Domain of Human Septin 12 To Be Published
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5F7Z
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![BU of 5f7z by Molmil](/molmil-images/mine/5f7z) | Crystal structure of Double Mutant S12T and N87T of Adenosine/Methylthioadenosine Phosphorylase from Schistosoma mansoni in APO Form | Descriptor: | Methylthioadenosine phosphorylase, PHOSPHATE ION | Authors: | Torini, J.R, Brandao-Neto, J, DeMarco, R, Pereira, H.M. | Deposit date: | 2015-12-08 | Release date: | 2016-12-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway. PLoS Negl Trop Dis, 10, 2016
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5F7J
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![BU of 5f7j by Molmil](/molmil-images/mine/5f7j) | Crystal structure of Mutant N87T of adenosine/Methylthioadenosine phosphorylase from Schistosoma mansoni in complex with Adenine | Descriptor: | ADENINE, Methylthioadenosine phosphorylase, PHOSPHATE ION | Authors: | Torini, J.R, Brandao-Neto, J, DeMarco, R, Pereira, H.M. | Deposit date: | 2015-12-08 | Release date: | 2016-12-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway. PLoS Negl Trop Dis, 10, 2016
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5F7O
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![BU of 5f7o by Molmil](/molmil-images/mine/5f7o) | Crystal structure of Mutant Q289L of adenosine/Methylthioadenosine phosphorylase from Schistosoma mansoni in complex with Adenine | Descriptor: | ADENINE, Methylthioadenosine phosphorylase, SULFATE ION | Authors: | Torini, J.R, Brandao-Neto, J, DeMarco, R, Pereira, H.M. | Deposit date: | 2015-12-08 | Release date: | 2016-12-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8148 Å) | Cite: | Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway. PLoS Negl Trop Dis, 10, 2016
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7N7W
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![BU of 7n7w by Molmil](/molmil-images/mine/7n7w) | Crystal Structure of SARS-CoV-2 NendoU in complex with CSC000178569 | Descriptor: | N-(2-fluorophenyl)-N'-methylurea, Uridylate-specific endoribonuclease | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | Deposit date: | 2021-06-11 | Release date: | 2021-09-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 51, 2023
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7N7U
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![BU of 7n7u by Molmil](/molmil-images/mine/7n7u) | Crystal Structure of SARS-CoV-2 NendoU in complex with LIZA-7 | Descriptor: | 1-[(2~{R},4~{S},5~{R})-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione, Uridylate-specific endoribonuclease | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | Deposit date: | 2021-06-11 | Release date: | 2021-09-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 51, 2023
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7N7Y
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![BU of 7n7y by Molmil](/molmil-images/mine/7n7y) | Crystal Structure of SARS-CoV-2 NendoU in complex with Z18197050 | Descriptor: | Uridylate-specific endoribonuclease, methyl 4-sulfamoylbenzoate | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | Deposit date: | 2021-06-11 | Release date: | 2021-09-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 51, 2023
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7N7R
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![BU of 7n7r by Molmil](/molmil-images/mine/7n7r) | Crystal Structure of SARS-CoV-2 NendoU in complex with Z2472938267 | Descriptor: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, Uridylate-specific endoribonuclease | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | Deposit date: | 2021-06-11 | Release date: | 2021-09-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 51, 2023
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5AMF
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![BU of 5amf by Molmil](/molmil-images/mine/5amf) | Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment Ethyl 4,5,6,7- tetrahydro-1H-indazole-5-carboxylate (SGC - Diamond I04-1 fragment screening) | Descriptor: | BROMODOMAIN-CONTAINING PROTEIN 1, ETHYL (5R)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLATE, SODIUM ION | Authors: | Pearce, N.M, Fairhead, M, Strain-Damerell, C, Talon, R, Wright, N, Ng, J.T, Bradley, A, Cox, O, Bowkett, D, Collins, P, Brandao-Neto, J, Douangamath, A, Krojer, T, Burgess-Brown, N, Brennan, P, Arrowsmith, C.H, Edwards, E, Bountra, C, von Delft, F. | Deposit date: | 2015-03-10 | Release date: | 2015-03-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structure of the Bromodomain of Human Surface Epitope Engineered Brd1A in Complex with 3D Consortium Fragment Ethyl 4,5,6,7-Tetrahydro-1H-Indazole-5-Carboxylate To be Published
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5AME
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![BU of 5ame by Molmil](/molmil-images/mine/5ame) | Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment 4-acetyl- piperazin-2-one (SGC - Diamond I04-1 fragment screening) | Descriptor: | 4-acetyl-piperazin-2-one, BROMODOMAIN-CONTAINING PROTEIN 1, SODIUM ION | Authors: | Pearce, N.M, Fairhead, M, Strain-Damerell, C, Talon, R, Wright, N, Ng, J.T, Bradley, A, Cox, O, Bowkett, D, Collins, P, Brandao-Neto, J, Douangamath, A, Krojer, T, Burgess-Brown, N, Brennan, P, Arrowsmith, C.H, Edwards, E, Bountra, C, von Delft, F. | Deposit date: | 2015-03-10 | Release date: | 2015-03-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.578 Å) | Cite: | Crystal Structure of the Bromodomain of Human Surface Epitope Engineered Brd1A in Complex with 3D Consortium Fragment 4-Acetyl-Piperazin-2-One To be Published
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6G5P
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![BU of 6g5p by Molmil](/molmil-images/mine/6g5p) | Crystal structure of human SP100 in complex with bromodomain-focused fragment FM009493b 2,3-Dimethoxy-2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-amine | Descriptor: | (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | Deposit date: | 2018-03-29 | Release date: | 2018-04-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces Biorxiv, 2018
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6G5N
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![BU of 6g5n by Molmil](/molmil-images/mine/6g5n) | Crystal structure of human SP100 in complex with bromodomain-focused fragment XS039818e 1-(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine | Descriptor: | (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | Deposit date: | 2018-03-29 | Release date: | 2018-04-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.765 Å) | Cite: | Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces Biorxiv, 2018
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5BMN
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![BU of 5bmn by Molmil](/molmil-images/mine/5bmn) | Crystal Structure of APO form of Phosphoglucomutase from Xanthomonas citri | Descriptor: | MAGNESIUM ION, Phosphoglucomutase | Authors: | Goto, L.S, Pereira, H.M, Novo Mansur, M.T.M, Brandao-Neto, J. | Deposit date: | 2015-05-22 | Release date: | 2016-06-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Structural and functional characterization of the phosphoglucomutase from Xanthomonas citri subsp. citri. Biochim.Biophys.Acta, 1864, 2016
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7NW2
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![BU of 7nw2 by Molmil](/molmil-images/mine/7nw2) | Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-47 | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Fearon, D, Douangamath, A, Aimon, A, Brandao-Neto, J, Dias, A, Dunnett, L, Gehrtz, P, Gorrie-Stone, T.J, Lukacik, P, Powell, A.J, Skyner, R, Strain-Damerell, C.M, Zaidman, D, London, N, Walsh, M.A, von Delft, F, Covid Moonshot Consortium | Deposit date: | 2021-03-16 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M pro inhibitor. Cell Chem Biol, 28, 2021
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6ZGZ
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![BU of 6zgz by Molmil](/molmil-images/mine/6zgz) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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5B8D
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![BU of 5b8d by Molmil](/molmil-images/mine/5b8d) | Crystal structure of a low occupancy fragment candidate (N-(4-Methyl-1,3-thiazol-2-yl)propanamide) bound adjacent to the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | FORMIC ACID, Histone deacetylase 6, SODIUM ION, ... | Authors: | Harding, R.J, Tempel, W, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Ravichandran, M, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-14 | Release date: | 2016-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin. J. Med. Chem., 60, 2017
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5RHD
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![BU of 5rhd by Molmil](/molmil-images/mine/5rhd) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with SF013 (Mpro-x2193) | Descriptor: | 1-[4-(methylsulfonyl)phenyl]piperazine, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-05-16 | Release date: | 2020-06-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5S73
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![BU of 5s73 by Molmil](/molmil-images/mine/5s73) | PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain | Descriptor: | 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: | 2020-11-23 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain To Be Published
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5S74
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![BU of 5s74 by Molmil](/molmil-images/mine/5s74) | PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain | Descriptor: | 1,2-ETHANEDIOL, 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: | 2020-11-23 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain To Be Published
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5ROB
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![BU of 5rob by Molmil](/molmil-images/mine/5rob) | PanDDA analysis group deposition of ground-state model of SARS-CoV-2 helicase | Descriptor: | Helicase, PHOSPHATE ION, ZINC ION | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-22 | Release date: | 2021-03-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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