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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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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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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3KB7
| Crystal structure of Polo-like kinase 1 in complex with a pyrazoloquinazoline inhibitor | Descriptor: | 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide, L(+)-TARTARIC ACID, Serine/threonine-protein kinase PLK1, ... | Authors: | Bossi, R.T, Bertrand, J.A. | Deposit date: | 2009-10-20 | Release date: | 2010-05-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Identification of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as a new class of orally and selective Polo-like kinase 1 inhibitors J.Med.Chem., 53, 2010
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5CHV
| Crystal structure of USP18-ISG15 complex | Descriptor: | CHLORIDE ION, SULFATE ION, Ubiquitin-like protein ISG15, ... | Authors: | Fritz, G, Basters, A. | Deposit date: | 2015-07-10 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.005 Å) | Cite: | Structural basis of the specificity of USP18 toward ISG15. Nat. Struct. Mol. Biol., 24, 2017
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5CHT
| Crystal structure of USP18 | Descriptor: | Ubl carboxyl-terminal hydrolase 18, ZINC ION | Authors: | Fritz, G, Basters, A. | Deposit date: | 2015-07-10 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis of the specificity of USP18 toward ISG15. Nat. Struct. Mol. Biol., 24, 2017
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6F8W
| Crystal structure of the PDE4D catalytic domain in complex with GEBR-18a | Descriptor: | 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | Deposit date: | 2017-12-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry, 57, 2018
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6F6U
| Crystal structure of the PDE4D catalytic domain in complex with GEBR-7b | Descriptor: | 2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone, GLYCEROL, MAGNESIUM ION, ... | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | Deposit date: | 2017-12-06 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.828 Å) | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry, 57, 2018
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6F8T
| Crystal structure of the PDE4D catalytic domain in complex with GEBR-4a | Descriptor: | (2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol, MAGNESIUM ION, ZINC ION, ... | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | Deposit date: | 2017-12-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry, 57, 2018
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6F8V
| Crystal structure of the PDE4D catalytic domain in complex with GEBR-18b | Descriptor: | 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | Deposit date: | 2017-12-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry, 57, 2018
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6F8U
| Crystal structure of the PDE4D catalytic domain in complex with GEBR-20b | Descriptor: | 2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone, MAGNESIUM ION, ZINC ION, ... | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | Deposit date: | 2017-12-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry, 57, 2018
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6F8X
| Crystal structure of the PDE4D catalytic domain in complex with GEBR-26g | Descriptor: | 1,2-ETHANEDIOL, 2-[(5~{R})-3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]-~{N},~{N}-bis(2-hydroxyethyl)ethanamide, DIMETHYL SULFOXIDE, ... | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | Deposit date: | 2017-12-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry, 57, 2018
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6FDC
| Crystal structure of the PDE4D catalytic domain in complex with GEBR-32a | Descriptor: | (2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol, (2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol, 1,2-ETHANEDIOL, ... | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | Deposit date: | 2017-12-22 | Release date: | 2018-05-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry, 57, 2018
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6F8R
| Crystal structure of the PDE4D catalytic domain in complex with GEBR-54 | Descriptor: | (2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | Deposit date: | 2017-12-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.826 Å) | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry, 57, 2018
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7OY6
| Crystal structure of human DYRK1A in complex with ARN25068 | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | Authors: | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Ortega, J, Girotto, S, Cavalli, A. | Deposit date: | 2021-06-23 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders. Eur.J.Med.Chem., 229, 2022
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7AY6
| Crystal structure of the PDE4D catalytic domain in complex with GEBR-41b | Descriptor: | 1,2-ETHANEDIOL, 2-[(~{Z})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone, MAGNESIUM ION, ... | Authors: | Torretta, A, Abbate, S, Parisini, E. | Deposit date: | 2020-11-11 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Design, synthesis, biological evaluation and structural characterization of novel GEBR library PDE4D inhibitors. Eur.J.Med.Chem., 223, 2021
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7B9H
| Crystal structure of the PDE4D catalytic domain in complex with GEBR-42a | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one, MAGNESIUM ION, ... | Authors: | Torretta, A, Abbate, S, Parisini, E. | Deposit date: | 2020-12-14 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Design, synthesis, biological evaluation and structural characterization of novel GEBR library PDE4D inhibitors. Eur.J.Med.Chem., 223, 2021
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