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8AZL	Structure of SARS-CoV-2 NSP3 macrodomain in complex with 2'-deoxy-2'-fluoro-ADPR Descriptor: 2'-deoxyadenosine 5'-fluoro-diphosphoribose, Papain-like protease nsp3 Authors: Sander, S, Tidow, H, Fliegert, R, Sandmann, M. Deposit date: 2022-09-06 Release date: 2024-03-20 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Structure of SARS-CoV-2 NSP3 macrodomain in complex with 2'-deoxy-2'-fluoro-ADPR To Be Published
8AZI	Structure of SARS-CoV-2 NSP3 macrodomain in complex with 2'-deoxy-ADPR Descriptor: 2'-deoxyadenosine 5'-diphosphoribose, Papain-like protease nsp3 Authors: Sander, S, Tidow, H, Fliegert, R, Sandmann, M. Deposit date: 2022-09-06 Release date: 2024-03-20 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structure of SARS-CoV-2 NSP3 macrodomain in the apo form To Be Published
8AZO	Structure of SARS-CoV-2 NSP3 macrodomain in complex with beta-ethyl-ADP Descriptor: Papain-like protease nsp3, beta-ethyl-adenosine diphosphate Authors: Sander, S, Tidow, H, Fliegert, R, Sandmann, M. Deposit date: 2022-09-06 Release date: 2024-03-20 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structure of SARS-CoV-2 NSP3 macrodomain in complex with beta-ethyl-ADP To Be Published
8AZN	Structure of SARS-CoV-2 NSP3 macrodomain in complex with alpha-1-O-Me-ADPR Descriptor: Adenosine 5'-diphosphoric acid beta-[(3beta,4beta-dihydroxy-5beta-methoxytetrahydrofuran-2alpha-yl)methyl] estere, Papain-like protease nsp3 Authors: Sander, S, Tidow, H, Fliegert, R, Sandmann, M. Deposit date: 2022-09-06 Release date: 2024-03-20 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Structure of SARS-CoV-2 NSP3 macrodomain in complex with alpha-1-O-Me-ADPR To Be Published
8AZP	Structure of SARS-CoV-2 NSP3 macrodomain in complex with beta-methyl-ADP Descriptor: Papain-like protease nsp3, beta-methyl-adenosine diphosphate Authors: Sander, S, Tidow, H, Fliegert, R, Sandmann, M. Deposit date: 2022-09-06 Release date: 2024-03-20 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Structure of SARS-CoV-2 NSP3 macrodomain in complex with beta-methyl-ADP To Be Published
8AZM	Structure of SARS-CoV-2 NSP3 macrodomain in complex with 8Br-ADPR Descriptor: 8-bromoadenosine 5'-diphosphoribose, Papain-like protease nsp3 Authors: Sander, S, Tidow, H, Fliegert, R, Sandmann, M. Deposit date: 2022-09-06 Release date: 2024-03-20 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Structure of SARS-CoV-2 NSP3 macrodomain in complex with 8Br-ADPR To Be Published
8CB3	SARS-CoV Macro domain complexed with 3-(N-morpholino)propanesulfonic acid Descriptor: 3[N-MORPHOLINO]PROPANE SULFONIC ACID, GLYCEROL, Papain-like protease nsp3 Authors: Morin, B, Ferron, F, Coutard, B, Canard, B, Marseilles Structural Genomics Program @ AFMB (MSGP) Deposit date: 2023-01-25 Release date: 2024-02-07 Method: X-RAY DIFFRACTION (1.572 Å) Cite: SARS-CoV Macro domain complexed with 3-(N-morpholino)propanesulfonic acid To Be Published
8P0C	Rubella virus p150 macro domain (apo) Descriptor: Non-structural polyprotein p200 Authors: Stoll, G.A, Modis, Y. Deposit date: 2023-05-10 Release date: 2024-01-17 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.72 Å) Cite: Crystal structure and biochemical activity of the macrodomain from rubella virus p150. J.Virol., 98, 2024
8P0E	Rubella virus p150 macro domain in complex with ADP-ribose Descriptor: ADENOSINE-5-DIPHOSPHORIBOSE, Non-structural polyprotein p200 Authors: Stoll, G.A, Modis, Y. Deposit date: 2023-05-10 Release date: 2024-01-17 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.59 Å) Cite: Crystal structure and biochemical activity of the macrodomain from rubella virus p150. J.Virol., 98, 2024
8AZC	Structure of SARS-CoV-2 NSP3 macrodomain in the apo form Descriptor: 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, Papain-like protease nsp3 Authors: Sander, S, Tidow, H, Fliegert, R, Sandmann, M. Deposit date: 2022-09-05 Release date: 2023-09-13 Method: X-RAY DIFFRACTION (0.93 Å) Cite: Structure of SARS-CoV-2 NSP3 macrodomain in the apo form To Be Published
8AZD	Structure of SARS-CoV-2 NSP3 macrodomain in complex with ADPR Descriptor: ADENOSINE-5-DIPHOSPHORIBOSE, Papain-like protease nsp3 Authors: Sander, S, Tidow, H, Fliegert, R, Sandmann, M. Deposit date: 2022-09-05 Release date: 2023-09-13 Method: X-RAY DIFFRACTION (2 Å) Cite: Structure of SARS-CoV-2 NSP3 macrodomain in the apo form To Be Published
8GIA	Crystal structure of SARS-CoV-2 (Covid-19) Nsp3 macrodomain in complex with TFMU-ADPr Descriptor: Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-{[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]oxy}oxolan-2-yl]methyl dihydrogen diphosphate Authors: Wallace, S.D, Bagde, S.R, Fromme, J.C. Deposit date: 2023-03-13 Release date: 2023-05-17 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.86 Å) Cite: A Fluorescence Polarization Assay for Macrodomains Facilitates the Identification of Potent Inhibitors of the SARS-CoV-2 Macrodomain. Acs Chem.Biol., 18, 2023
8C19	SARS-CoV-2 NSP3 macrodomain in complex with 1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine Descriptor: 1,2-ETHANEDIOL, Non-structural protein 3, [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone Authors: Schuller, M, Ahel, I. Deposit date: 2022-12-20 Release date: 2023-03-08 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors. Pathogens, 12, 2023
8C1A	SARS-CoV-2 NSP3 macrodomain in complex with aztreonam Descriptor: 1,2-ETHANEDIOL, Replicase polyprotein 1ab, aztreonam Authors: Schuller, M, Ahel, I. Deposit date: 2022-12-20 Release date: 2023-03-08 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors. Pathogens, 12, 2023
7WR6	Crystal structure of ADP-riboxanated caspase-4 in complex with Af1521 Descriptor: ADP-ribose glycohydrolase AF_1521, Caspase-4, [[(3~{a}~{S},5~{R},6~{R},6~{a}~{R})-2-azanylidene-3-[(4~{R})-4-azanyl-5-oxidanylidene-pentyl]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate Authors: Hou, Y.J, Zeng, H, Shao, F, Ding, J. Deposit date: 2022-01-26 Release date: 2023-01-25 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.96 Å) Cite: Structural mechanisms of calmodulin activation of Shigella effector OspC3 to ADP-riboxanate caspase-4/11 and block pyroptosis. Nat.Struct.Mol.Biol., 30, 2023
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 Method: X-RAY DIFFRACTION (1.15 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 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 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 Method: X-RAY DIFFRACTION (1 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 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 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 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 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 Method: X-RAY DIFFRACTION (1.15 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 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

 

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