8P5A
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer R. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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8P55
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar MG-132. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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8P57
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar X77. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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8P5C
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer S. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ACETATE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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8P5B
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 500 micromolar X77 enantiomer S. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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8P56
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar X77. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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8P87
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM X77, from an "old" crystal. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ACETATE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-31 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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8P54
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar MG-132. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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8P58
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 500 micromolar X77 enantiomer R. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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8P86
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM MG-132, from an "old" crystal. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-31 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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7B3E
| Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | Descriptor: | 1,2-ETHANEDIOL, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2020-11-30 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen. Acs Pharmacol Transl Sci, 4, 2021
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7ALI
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup P2(1)). | Descriptor: | 3C-like proteinase | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Heroux, A, Storici, P. | Deposit date: | 2020-10-06 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
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7ALH
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup C2). | Descriptor: | 3C-like proteinase | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Heroux, A, Storici, P. | Deposit date: | 2020-10-06 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
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7BFB
| Crystal structure of ebselen covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | 1,2-ETHANEDIOL, Main Protease, N-phenyl-2-selanylbenzamide, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2021-01-02 | Release date: | 2021-03-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of ebselen covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. To Be Published
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7BE7
| Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
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7BGP
| Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in absence of DTT. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2021-01-08 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
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7BB2
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.6A resolution (spacegroup P2(1)2(1)2(1)) | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2020-12-16 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
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7QF6
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7QQE
| Nuclear factor one X - NFIX in P41212 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Nuclear factor 1 X-type, ZINC ION | Authors: | Lapi, M, Chaves-Sanjuan, A, Gourlay, L.J, Tiberi, M, Polentarutti, M, Demitri, N, Bais, G, Nardini, M. | Deposit date: | 2022-01-07 | Release date: | 2023-01-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Nuclear factor one X - NFIX in P41212 To Be Published
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7QQD
| Nuclear factor one X - NFIX in P21 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NFI binding site (forward), NFI binding site (reverse), ... | Authors: | Lapi, M, Chaves-Sanjuan, A, Gourlay, L.J, Tiberi, M, Polentarutti, M, Demitri, N, Bais, G, Nardini, M. | Deposit date: | 2022-01-07 | Release date: | 2023-01-18 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Nuclear factor one X - NFIX in P41212 To Be Published
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5O8R
| The crystal structure of DfoA bound to FAD and NADP; the desferrioxamine biosynthetic pathway cadaverine monooxygenase from the fire blight disease pathogen Erwinia amylovora | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, L-lysine 6-monooxygenase involved in desferrioxamine biosynthesis, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Salomone-Stagni, M, Bartho, J.D, Polsinelli, I, Bellini, D, Walsh, M.A, Demitri, N, Benini, S. | Deposit date: | 2017-06-14 | Release date: | 2018-02-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A complete structural characterization of the desferrioxamine E biosynthetic pathway from the fire blight pathogen Erwinia amylovora. J. Struct. Biol., 202, 2018
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5O8P
| The crystal structure of DfoA bound to FAD, the desferrioxamine biosynthetic pathway cadaverine monooxygenase from the fire blight disease pathogen Erwinia amylovora | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, L-lysine 6-monooxygenase involved in desferrioxamine biosynthesis | Authors: | Salomone-Stagni, M, Bartho, J.D, Polsinelli, I, Bellini, D, Walsh, M.A, Demitri, N, Benini, S. | Deposit date: | 2017-06-14 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | A complete structural characterization of the desferrioxamine E biosynthetic pathway from the fire blight pathogen Erwinia amylovora. J.Struct.Biol., 202, 2018
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5O7O
| The crystal structure of DfoC, the desferrioxamine biosynthetic pathway acetyltransferase/Non-Ribosomal Peptide Synthetase (NRPS)-Independent Siderophore (NIS) from the fire blight disease pathogen Erwinia amylovora | Descriptor: | Desferrioxamine siderophore biosynthesis protein dfoC | Authors: | Salomone-Stagni, M, Bartho, J.D, Polsinelli, I, Bellini, D, Walsh, M.A, Demitri, N, Benini, S. | Deposit date: | 2017-06-09 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | A complete structural characterization of the desferrioxamine E biosynthetic pathway from the fire blight pathogen Erwinia amylovora. J. Struct. Biol., 202, 2018
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5O5C
| The crystal structure of DfoJ, the desferrioxamine biosynthetic pathway lysine decarboxylase from the fire blight disease pathogen Erwinia amylovora | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Putative decarboxylase involved in desferrioxamine biosynthesis | Authors: | Salomone-Stagni, M, Bartho, J.D, Polsinelli, I, Bellini, D, Walsh, M.A, Demitri, N, Benini, S. | Deposit date: | 2017-06-01 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A complete structural characterization of the desferrioxamine E biosynthetic pathway from the fire blight pathogen Erwinia amylovora. J. Struct. Biol., 202, 2018
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3K4V
| New crystal form of HIV-1 Protease/Saquinavir structure reveals carbamylation of N-terminal proline | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Olajuyigbe, F.M, Demitri, N, Ajele, J.O, Maurizio, E, Randaccio, L, Geremia, S. | Deposit date: | 2009-10-06 | Release date: | 2010-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Carbamylation of N-terminal proline. ACS Med Chem Lett, 1, 2010
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