PDB: 2232 resultsInfo pagesStatus searchChemie searchBIRD

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7FR2	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551425673 - (S) isomer Descriptor: 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.15 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FR6	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890147894 Descriptor: (azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FR5	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890189003 Descriptor: 2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FR0	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890182452 Descriptor: 2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.15 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FRA	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1343520564 Descriptor: 6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FR1	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1423250928 Descriptor: 1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.15 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FR7	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z431872694 Descriptor: 6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FR8	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890408258 - (R) isomer Descriptor: (2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FRB	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551426009 - (S) isomer Descriptor: 1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FR4	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A26A - (S) isomer Descriptor: 2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide, DIMETHYL SULFOXIDE, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FR3	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A01A - (S) isomer Descriptor: 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FRC	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A05 - (R) isomer Descriptor: 3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FRD	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A25A - (S) isomer Descriptor: 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FR9	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1367095370 Descriptor: N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
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
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
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
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
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
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
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
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
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
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
5RTY	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157088 Descriptor: 4-HYDROXYBENZAMIDE, 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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