5RUI
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![BU of 5rui by Molmil](/molmil-images/mine/5rui) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332651 | Descriptor: | Non-structural protein 3, isoquinolin-1(2H)-one | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RUX
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![BU of 5rux by Molmil](/molmil-images/mine/5rux) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002020050 | Descriptor: | 1,3-dihydro-2H-indol-2-one, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RVF
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![BU of 5rvf by Molmil](/molmil-images/mine/5rvf) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000082473428_N3 | Descriptor: | 3-{[(2R)-oxolan-2-yl]methyl}-3H-purin-6-amine, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RSJ
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![BU of 5rsj by Molmil](/molmil-images/mine/5rsj) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000089254160_N3 | Descriptor: | 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-purin-6-amine, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RT0
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![BU of 5rt0 by Molmil](/molmil-images/mine/5rt0) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002582714 | Descriptor: | 6-methyl-1H-indole-2-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RSB
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![BU of 5rsb by Molmil](/molmil-images/mine/5rsb) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001674697 | Descriptor: | 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RTH
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![BU of 5rth by Molmil](/molmil-images/mine/5rth) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000156863 | Descriptor: | 3-chlorobenzoate, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RTZ
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![BU of 5rtz by Molmil](/molmil-images/mine/5rtz) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000404062 | Descriptor: | 3-FLUORO-4-HYDROXYBENZOIC ACID, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RSQ
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![BU of 5rsq by Molmil](/molmil-images/mine/5rsq) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158490 | Descriptor: | 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RUF
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![BU of 5ruf by Molmil](/molmil-images/mine/5ruf) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016989831 | Descriptor: | 6-chloro-1,3-benzothiazol-2-amine, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RT6
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![BU of 5rt6 by Molmil](/molmil-images/mine/5rt6) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000156509 | Descriptor: | 2-(3,4-dichlorophenyl)ethanoic acid, DIMETHYL SULFOXIDE, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RUV
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![BU of 5ruv by Molmil](/molmil-images/mine/5ruv) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019015194 | Descriptor: | 1-(pyridin-2-yl)-1,4-diazepane, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RTM
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![BU of 5rtm by Molmil](/molmil-images/mine/5rtm) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000002005 | Descriptor: | Non-structural protein 3, PYRAZINE-2-CARBOXAMIDE | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RVB
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![BU of 5rvb by Molmil](/molmil-images/mine/5rvb) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000014419577 | Descriptor: | 2-aminopteridine-4,7(3H,8H)-dione, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RU0
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![BU of 5ru0 by Molmil](/molmil-images/mine/5ru0) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388514 | Descriptor: | (2,6-DICHLOROPHENYL)ACETIC ACID, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RVR
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![BU of 5rvr by Molmil](/molmil-images/mine/5rvr) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016052862 | Descriptor: | 1H-indazole, Non-structural protein 3 | Authors: | Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-10-02 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.04 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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5RUH
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![BU of 5ruh by Molmil](/molmil-images/mine/5ruh) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000123600 | Descriptor: | (2,6-dichlorophenoxy)acetic acid, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RUY
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![BU of 5ruy by Molmil](/molmil-images/mine/5ruy) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013517187 | Descriptor: | Non-structural protein 3, XANTHINE | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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5RVE
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![BU of 5rve by Molmil](/molmil-images/mine/5rve) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000736709772 | Descriptor: | Non-structural protein 3, {[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 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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4Z6H
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![BU of 4z6h by Molmil](/molmil-images/mine/4z6h) | Crystal structure of BRD9 bromodomain in complex with a valerolactam quinolone ligand | Descriptor: | 1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one, Bromodomain-containing protein 9 | Authors: | Tallant, C, Structural Genomics Consortium (SGC), Clark, P.G.K, Vieira, L.C.C, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S. | Deposit date: | 2015-04-05 | Release date: | 2015-05-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor. Angew.Chem.Int.Ed.Engl., 54, 2015
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4Z6I
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![BU of 4z6i by Molmil](/molmil-images/mine/4z6i) | Crystal structure of BRD9 bromodomain in complex with a substituted valerolactam quinolone ligand | Descriptor: | Bromodomain-containing protein 9, tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate | Authors: | Tallant, C, Structural Genomics Consortium (SGC), Clark, P.G.K, Vieira, L.C.C, Newman, J.A, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S. | Deposit date: | 2015-04-05 | Release date: | 2015-05-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor. Angew.Chem.Int.Ed.Engl., 54, 2015
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4YLL
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![BU of 4yll by Molmil](/molmil-images/mine/4yll) | Crystal structure of DYRK1AA in complex with 10-Bromo-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5t | Descriptor: | 1,2-ETHANEDIOL, 10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | Authors: | Chaikuad, A, Falke, H, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-03-05 | Release date: | 2015-03-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A. J.Med.Chem., 58, 2015
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4ZQL
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![BU of 4zql by Molmil](/molmil-images/mine/4zql) | Crystal structure of TRIM24 with 3,4-dimethoxy-N-(6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)benzenesulfonamide inhibitor | Descriptor: | 3,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide, DIMETHYL SULFOXIDE, PENTAETHYLENE GLYCOL, ... | Authors: | Tallant, C, Structural Genomics Consortium (SGC), Clark, P.G.K, Vieira, L.C.C, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S. | Deposit date: | 2015-05-10 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Crystal structure of TRIM24 with 3,4-dimethoxy-N-(6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)benzenesulfonamide inhibitor To Be Published
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5A14
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![BU of 5a14 by Molmil](/molmil-images/mine/5a14) | Human CDK2 with type II inhibitor | Descriptor: | 1-[4-(2-azanylpyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea, CYCLIN-DEPENDENT KINASE 2 | Authors: | Alexander, L.T, Elkins, J.M, Kopec, J, Fedorov, O, Savitsky, P.A, Moebitz, H, Cowan-Jacob, S.W, Szklarz, M, Pike, A.C.W, Carpenter, E.P, Krojer, T, Bountra, C, Edwards, A.M, Knapp, S. | Deposit date: | 2015-04-27 | Release date: | 2015-07-22 | Last modified: | 2019-10-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Type II Inhibitors Targeting Cdk2. Acs Chem.Biol., 10, 2015
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5A6R
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![BU of 5a6r by Molmil](/molmil-images/mine/5a6r) | Crystal structure of the BTB domain of human KCTD17 | Descriptor: | BTB/POZ DOMAIN-CONTAINING PROTEIN KCTD17 | Authors: | Pinkas, D.M, Sorrell, F, Sanvitale, C.E, Goubin, S, Williams, E, Newman, J.A, Pearce, N.M, Neshich, I, Pike, A.C.W, MacKenzie, A, Quigley, A, Faust, B, Carpenter, E.P, Tallant, C, Kopec, J, Chalk, R, Krojer, T, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | Deposit date: | 2015-06-30 | Release date: | 2015-11-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases. Biochem. J., 474, 2017
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