5QI4
 
 | | PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000466a | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QHW
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000347a | | Descriptor: | 2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QI0
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000352a | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QI3
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000475a | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QI5
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000633a | | Descriptor: | 2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QI6
 | | PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000597a | | Descriptor: | 4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QI1
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000474a | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHX
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000278a | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QI9
 | | PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000711a | | Descriptor: | (4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QHT
 | | PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000065a | | Descriptor: | 2-methoxy-4-morpholin-4-yl-aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QI8
 | | PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000605a | | Descriptor: | 4-(5-amino-1,3,4-thiadiazol-2-yl)phenol, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QI2
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000110a | | Descriptor: | 1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QIA
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000242a | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5RSO
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000000226 | | Descriptor: | Non-structural protein 3, PARA ACETAMIDO BENZOIC 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 (1.03 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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5RT7
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000015442276 | | Descriptor: | 1H-PYRROLO[2,3-B]PYRIDINE, 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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5RTO
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388302 | | Descriptor: | 4-PIPERIDINO-PIPERIDINE, 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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5RU6
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001442764 | | Descriptor: | Non-structural protein 3, naphthalene-2-carboximidamide | | 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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5RUO
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001683100 | | Descriptor: | 4-chloro-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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5RV2
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000311783 | | Descriptor: | N-benzylpyrazine-2-carboxamide, 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 (1.01 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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5RVK
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002977810 | | Descriptor: | 7-bromo-5-methyl-1H-indole-2,3-dione, 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 (1.46 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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5RVV
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000020269197 | | Descriptor: | 6-methyl-1H-indole-3-carboxylic acid, 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 (1.42 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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5RS9
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000007636250 | | Descriptor: | 6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-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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5RSP
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002560357 | | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, 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 (1.02 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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5RT4
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000051581 | | Descriptor: | 3-(1H-benzimidazol-2-yl)propanoic 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 (1.02 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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5RTJ
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332752 | | Descriptor: | Non-structural protein 3, P-HYDROXYBENZOIC 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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