5RUR
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000017744334 | Descriptor: | 6-fluoro-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
|
|
5RV7
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003954002 | Descriptor: | 1H-indazol-3-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
|
|
5RVN
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332748 | Descriptor: | 4-METHOXYBENZOIC 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 (1.26 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RVL
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000149580 | Descriptor: | 4-METHYLPYRIDIN-2-AMINE, 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 (1.36 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RVS
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159004 | Descriptor: | 5-phenylpyridine-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 (1.52 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RSI
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000374420934 | Descriptor: | 4-(1,4-oxazonan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine, 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
|
|
5SSE
| |
5SRZ
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers | Descriptor: | (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid, (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Fraser, J.S. | Deposit date: | 2022-06-09 | Release date: | 2022-07-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
5SSF
| |
5SS0
| |
5SSG
| |
5SS2
| |
5SSH
| |
5SS1
| |
5SSI
| |
5SS4
| |
5SSJ
| |
5SS3
| |
5SSK
| |
5SS5
| |
5SSL
| |
5SS7
| |
5SSN
| |
5SS6
| |
5SSO
| |