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5RU4	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001688638 Descriptor: 2-methyl-1,3-thiazole-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: 2023-11-15 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
5RUK	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161692 Descriptor: 2-(1,2-benzoxazol-3-yl)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 (1.05 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
5RV1	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000251609 Descriptor: Non-structural protein 3, trifluoroacetic 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
5RVJ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001612349 Descriptor: 6-amino-2H-chromen-2-one, 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 (1.2 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
5RSG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000263392672 Descriptor: N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine, 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
5RSV	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000340465 Descriptor: 4-[(METHYLSULFONYL)AMINO]BENZOIC 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 (1.03 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
5RSH	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000274438208 Descriptor: 4-(5-azaspiro[2.5]octan-5-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 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
5RSW	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000337835 Descriptor: 2,3-dihydro-1H-indene-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
5RTA	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332540 Descriptor: 1,3-benzodioxole-4-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
5RTQ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019015078 Descriptor: 5-bromo-6-methylpyridin-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
5RU5	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000098208711 Descriptor: 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-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
5RUL	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000163774 Descriptor: 4,6-dimethylpyrimidin-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
5RUZ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019685960 Descriptor: 4-(1H-pyrazol-3-yl)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
5RVD	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000263980802 Descriptor: 4-[(2R)-2-cyclobutylpyrrolidin-1-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 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
5RVU	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002506130 Descriptor: 6-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 (1.2 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
4LZ7	Crystal structures of GLuR2 ligand-binding-domain in complex with glutamate and positive allosteric modulators Descriptor: GLUTAMIC ACID, Glutamate receptor 2, N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide, ... Authors: Pandit, J. Deposit date: 2013-07-31 Release date: 2013-12-04 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Discovery and Characterization of a Novel Dihydroisoxazole Class of alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) Receptor Potentiators. J.Med.Chem., 56, 2013
4NS2	Crystal structure of Horse heart ferric myoglobin; D44K/D60K/E85K mutant Descriptor: Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION Authors: Span, I, Rosenzweig, A.C. Deposit date: 2013-11-27 Release date: 2014-12-24 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.18 Å) Cite: Charge-Disproportionation Symmetry Breaking Creates a Heterodimeric Myoglobin Complex with Enhanced Affinity and Rapid Intracomplex Electron Transfer. J.Am.Chem.Soc., 138, 2016
5DA6	Atomic resolution crystal structure of double-stranded RNA 32 base pairs long determined from random starting phases angles in the presence of pseudo translational symmetry using the direct methods program SIR2014. Descriptor: POTASSIUM ION, RNA (32-MER) Authors: Mooers, B.H.M. Deposit date: 2015-08-19 Release date: 2016-04-13 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Direct-methods structure determination of a trypanosome RNA-editing substrate fragment with translational pseudosymmetry. Acta Crystallogr D Struct Biol, 72, 2016
5R8H	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z111716368 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5C91	NEDD4 HECT with covalently bound indole-based inhibitor Descriptor: E3 ubiquitin-protein ligase NEDD4, methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate Authors: Span, I, Smith, A.T, Kathman, S, Statsyuk, A.V, Rosenzweig, A.C. Deposit date: 2015-06-26 Release date: 2015-09-30 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.44 Å) Cite: A Small Molecule That Switches a Ubiquitin Ligase From a Processive to a Distributive Enzymatic Mechanism. J. Am. Chem. Soc., 137, 2015
5DU3	Active form of human C1-inhibitor Descriptor: Plasma protease C1 inhibitor Authors: Pannu, N.S, Dijk, M, Holkers, J, Voskamp, P, Giannetti, B.M, Waterreus, W.J, van Veen, H.A. Deposit date: 2015-09-18 Release date: 2016-08-31 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.1 Å) Cite: How Dextran Sulfate Affects C1-inhibitor Activity: A Model for Polysaccharide Potentiation. Structure, 24, 2016
2O8H	Crystal structure of the catalytic domain of rat phosphodiesterase 10A Descriptor: 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ... Authors: Pandit, J, Marr, E.S. Deposit date: 2006-12-12 Release date: 2007-01-09 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors J.Med.Chem., 50, 2007
5R8L	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.56 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
2OVY	Crystal structure of the catalytic domain of rat phosphodiesterase 10A Descriptor: 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-1-YL]QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ... Authors: Pandit, J, Marr, E.S. Deposit date: 2007-02-15 Release date: 2007-03-06 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors J.Med.Chem., 50, 2007
4AT6	Fab fragment of antiporphyrin antibody 14H7 Descriptor: FAB 14H7 HEAVY CHAIN, FAB 14H7 LIGHT CHAIN Authors: Golinelli-Pimpaneau, B, Mahy, J.P. Deposit date: 2012-05-04 Release date: 2012-10-31 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.549 Å) Cite: Crystal Structure of Two Anti-Porphyrin Antibodies with Peroxidase Activity. Plos One, 7, 2012

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