5RSZ
 
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004218283 | | Descriptor: | 1-PHENYL-1H-PYRAZOLE-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 (1.02 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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5RTE
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013283576 | | Descriptor: | 4-(1H-imidazol-2-yl)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
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5RTV
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001698894 | | Descriptor: | 3-hydroxy-2-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 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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5RUS
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388081 | | Descriptor: | HISTAMINE, 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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5RV9
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388150 | | Descriptor: | 4-tert-butylbenzene-1,2-diol, 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: | 2024-10-16 | | 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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5RVO
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013514509 | | Descriptor: | 2-AMINOQUINAZOLIN-4(3H)-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 (1.52 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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5RSF
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000026180281 | | Descriptor: | 9-methyl-9H-purine-2,6-diamine, 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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5RSX
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388262 | | Descriptor: | 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic 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 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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5RTD
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157108 | | Descriptor: | 3-HYDROXYPICOLINIC 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 (1.04 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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5RTT
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000873830 | | Descriptor: | 3-(1-methyl-1H-indol-3-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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5RU9
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000165882 | | Descriptor: | 3-AMINOPYRIDINE-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
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5RUN
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000194295 | | Descriptor: | 3-(1H-benzimidazol-1-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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8VFK
 | | Crystal Structure of Delta 109-117 D-Dopachrome Tautomerase (D-DT) | | Descriptor: | CITRATE ANION, D-dopachrome decarboxylase, SODIUM ION | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VFW
 | | Crystal Structure of V113N D-Dopachrome Tautomerase (D-DT) | | Descriptor: | CITRIC ACID, D-dopachrome decarboxylase | | Authors: | Parkins, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VFO
 | | Crystal Structure of L117G Variant of D-Dopachrome Tautomerase (D-DT) | | Descriptor: | CITRIC ACID, D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VG8
 | | Crystal Structure of T115A Variant of D-Dopachrome Tautomerase (D-DT) Bound to 4CPPC | | Descriptor: | 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid, D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-23 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VFN
 | | Crystal Structure of WT D-Dopachrome Tautomerase (D-DT) at 310K | | Descriptor: | D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VG7
 | | Crystal Structure of T115A Variant of D-Dopachrome Tautomerase (D-DT) | | Descriptor: | D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-23 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VDY
 | | Crystal Structure of Delta 114-117 D-Dopachrome Tautomerase (D-DT) | | Descriptor: | D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-18 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VG5
 | | Crystal Structure of V113N Variant of D-Dopachrome Tautomerase (D-DT) Bound with 4CPPC | | Descriptor: | 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid, CITRIC ACID, D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VFL
 | | Crystal Structure of WT D-Dopachrome Tautomerase (D-DT) at 290K | | Descriptor: | D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8E9P
 | | Crystal structure of wild-type E. coli aspartate aminotransferase in the ligand-free form at 278 K | | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity.
Nat Commun, 14, 2023
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8E9J
 | | Crystal structure of E. coli aspartate aminotransferase mutant HEX in the ligand-free form at 278 K | | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity.
Nat Commun, 14, 2023
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8E9D
 | | Crystal structure of E. coli aspartate aminotransferase mutant AIFS bound to maleic acid at 100 K | | Descriptor: | Aspartate aminotransferase, MALEIC ACID, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity.
Nat Commun, 14, 2023
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8E9C
 | | Crystal structure of E. coli aspartate aminotransferase mutant AIFS in the ligand-free form at 100 K | | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity.
Nat Commun, 14, 2023
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