5RU8
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000154817 | Descriptor: | ISOQUINOLIN-1-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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2QX3
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5RT9
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388280 | Descriptor: | 2-hydroxy-5-methylbenzoic 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 (1.01 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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3PLQ
| Crystal structure of PKA type I regulatory subunit bound with Rp-8-Br-cAMPS | Descriptor: | (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide, ZINC ION, cAMP-dependent protein kinase type I-alpha regulatory subunit | Authors: | Swaminathan, K. | Deposit date: | 2010-11-15 | Release date: | 2010-12-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Cyclic AMP analog blocks kinase activation by stabilizing inactive conformation: Conformational selection highlights a new concept in allosteric inhibitor design To be Published
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5RUP
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004976927 | Descriptor: | Non-structural protein 3, [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]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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5RTP
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001679336 | Descriptor: | 2-oxidanylidene-2-phenylazanyl-ethanoic 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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5RV6
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158540 | Descriptor: | 1,3-benzodioxole-5-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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2H0B
| Crystal Structure of the second LNS/LG domain from Neurexin 1 alpha | Descriptor: | CALCIUM ION, GLYCEROL, Neurexin-1-alpha | Authors: | Sheckler, L.R, Henry, L, Sugita, S, Sudhof, T.C, Rudenko, G. | Deposit date: | 2006-05-14 | Release date: | 2006-06-20 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of the Second LNS/LG Domain from Neurexin 1{alpha}: Ca2+ binding and the effects of alternative splicing J.Biol.Chem., 281, 2006
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5RU7
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003591110 | Descriptor: | 2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE, 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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5RVH
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000265642 | Descriptor: | Non-structural protein 3, quinoline-3-carboxylic 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 (0.98 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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2QZW
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2F84
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5RUM
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008861082 | Descriptor: | 3-(3-oxo-3,4-dihydroquinoxalin-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 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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5RV3
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000057162 | Descriptor: | (5-methoxy-1H-indol-3-yl)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 (1.02 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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2FKM
| PMM/PGM S108D mutant with alpha-d-glucose 1,6-bisphosphate bound | Descriptor: | 1,6-di-O-phosphono-alpha-D-glucopyranose, Phosphomannomutase/phosphoglucomutase, ZINC ION | Authors: | Regni, C.A, Beamer, L.J. | Deposit date: | 2006-01-04 | Release date: | 2006-04-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The reaction of phosphohexomutase from Pseudomonas aeruginosa: structural insights into a simple processive enzyme. J.Biol.Chem., 281, 2006
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5RVM
| 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.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 (1.03 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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2H0D
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2R0R
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2R0I
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2H34
| Apoenzyme crystal structure of the tuberculosis serine/threonine kinase, PknE | Descriptor: | BROMIDE ION, SODIUM ION, Serine/threonine-protein kinase pknE | Authors: | Gay, L.M, Ng, H.L, Alber, T. | Deposit date: | 2006-05-22 | Release date: | 2006-07-18 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A Conserved Dimer and Global Conformational Changes in the Structure of apo-PknE Ser/Thr Protein Kinase from Mycobacterium tuberculosis. J.Mol.Biol., 360, 2006
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2H17
| Structure of human ADP-ribosylation factor-like 5 (ARL5) | Descriptor: | ADP-ribosylation factor-like protein 5A, GUANOSINE-5'-DIPHOSPHATE, UNKNOWN ATOM OR ION | Authors: | Rabeh, W.M, Tempel, W, Yaniw, D, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2006-05-16 | Release date: | 2006-06-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of human ADP-ribosylation factor-like 5 (ARL5) To be Published
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2R1A
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2R19
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2H3G
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2H1E
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