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. | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | 著者 | Costanzi, E, Demitri, N, Storici, P. | 登録日 | 2023-05-31 | 公開日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | 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. | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | 著者 | Costanzi, E, Demitri, N, Storici, P. | 登録日 | 2023-05-23 | 公開日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | 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. | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | 著者 | Costanzi, E, Demitri, N, Storici, P. | 登録日 | 2023-05-23 | 公開日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | 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. | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | 著者 | Costanzi, E, Demitri, N, Storici, P. | 登録日 | 2023-05-23 | 公開日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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8P5A
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer R. | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | 著者 | Costanzi, E, Demitri, N, Storici, P. | 登録日 | 2023-05-23 | 公開日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | 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. | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | 著者 | Costanzi, E, Demitri, N, Storici, P. | 登録日 | 2023-05-23 | 公開日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | 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. | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | 著者 | Costanzi, E, Demitri, N, Storici, P. | 登録日 | 2023-05-23 | 公開日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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3TOG
| HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Monoclinic Crystal form P21) | 分子名称: | (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide, DIMETHYL SULFOXIDE, Gag-Pol polyprotein | 著者 | Geremia, S, Olajuyigbe, F.M, Demitri, N. | 登録日 | 2011-09-05 | 公開日 | 2012-08-15 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals. Molecules, 21, 2016
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3TOF
| HIV-1 Protease - Epoxydic Inhibitor Complex (pH 6 - Orthorombic Crystal form P212121) | 分子名称: | (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Geremia, S, Olajuyigbe, F.M, Ajele, J.O, Demitri, N, Randaccio, L, Wuerges, J, Benedetti, L, Campaner, P, Berti, F. | 登録日 | 2011-09-05 | 公開日 | 2012-08-15 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals. Molecules, 21, 2016
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6HK4
| Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 | 分子名称: | 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLY-SER-HIS-GLY-HIS-HIS-HIS-HIS-HIS, ... | 著者 | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | 登録日 | 2018-09-05 | 公開日 | 2019-07-17 | 最終更新日 | 2019-08-21 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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6H0U
| Glycogen synthase kinase-3 beta (GSK3) complex with a covalent [1,2,4]triazolo[1,5-a][1,3,5]triazine inhibitor | 分子名称: | (2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide, CHLORIDE ION, GLYCEROL, ... | 著者 | Marcovich, I, Demitri, N, De Zorzi, R, Storici, P. | 登録日 | 2018-07-10 | 公開日 | 2019-05-15 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | A Triazolotriazine-Based Dual GSK-3 beta /CK-1 delta Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition. Chemmedchem, 14, 2019
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6HK3
| Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 | 分子名称: | 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | 登録日 | 2018-09-05 | 公開日 | 2019-07-17 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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6HK7
| Crystal structure of GSK-3B in complex with pyrazine inhibitor C50 | 分子名称: | 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | 登録日 | 2018-09-05 | 公開日 | 2019-07-17 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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6HQZ
| Crystal structure of the type III effector protein AvrRpt2 from Erwinia amylovora, a C70 family cysteine protease | 分子名称: | AvrRpt2 | 著者 | Bartho, J.D, Demitri, N, Wuerges, J, Benini, S. | 登録日 | 2018-09-25 | 公開日 | 2019-04-10 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | The structure of Erwinia amylovora AvrRpt2 provides insight into protein maturation and induced resistance to fire blight by Malus × robusta 5. J.Struct.Biol., 206, 2019
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7PHZ
| Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Costanzi, E, Demitri, N, Storici, P. | 登録日 | 2021-08-19 | 公開日 | 2022-09-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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7QF6
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7QQE
| Nuclear factor one X - NFIX in P41212 | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Nuclear factor 1 X-type, ZINC ION | 著者 | Lapi, M, Chaves-Sanjuan, A, Gourlay, L.J, Tiberi, M, Polentarutti, M, Demitri, N, Bais, G, Nardini, M. | 登録日 | 2022-01-07 | 公開日 | 2023-01-18 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Nuclear factor one X - NFIX in P41212 To Be Published
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7QQD
| Nuclear factor one X - NFIX in P21 | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NFI binding site (forward), NFI binding site (reverse), ... | 著者 | Lapi, M, Chaves-Sanjuan, A, Gourlay, L.J, Tiberi, M, Polentarutti, M, Demitri, N, Bais, G, Nardini, M. | 登録日 | 2022-01-07 | 公開日 | 2023-01-18 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Nuclear factor one X - NFIX in P41212 To Be Published
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7B3E
| Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | 分子名称: | 1,2-ETHANEDIOL, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CHLORIDE ION, ... | 著者 | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | 登録日 | 2020-11-30 | 公開日 | 2021-01-13 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | 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)). | 分子名称: | 3C-like proteinase | 著者 | Costanzi, E, Demitri, N, Giabbai, B, Heroux, A, Storici, P. | 登録日 | 2020-10-06 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | 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). | 分子名称: | 3C-like proteinase | 著者 | Costanzi, E, Demitri, N, Giabbai, B, Heroux, A, Storici, P. | 登録日 | 2020-10-06 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | 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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3O1Y
| Electron transfer complexes: Experimental mapping of the redox-dependent cytochrome c electrostatic surface | 分子名称: | Cytochrome c, HEME C, NITRATE ION | 著者 | De March, M, De Zorzi, R, Demitri, N, Gabbiani, C, Guerri, A, Casini, A, Messori, L, Geremia, S. | 登録日 | 2010-07-22 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Nitrate as a probe of cytochrome c surface: crystallographic identification of crucial "hot spots" for protein-protein recognition. J. Inorg. Biochem., 135, 2014
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3NDU
| HIV-1 Protease Saquinavir:Ritonavir 1:5 complex structure | 分子名称: | (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, ACETATE ION, CHLORIDE ION, ... | 著者 | Geremia, S, Olajuyigbe, F.M, Demitri, N. | 登録日 | 2010-06-08 | 公開日 | 2011-07-20 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Investigation of 2-Fold Disorder of Inhibitors and Relative Potency by Crystallizations of HIV-1 Protease in Ritonavir and Saquinavir Mixtures Cryst.Growth Des., 11, 2011
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3NDW
| HIV-1 Protease Saquinavir:Ritonavir 1:15 complex structure | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, Protease, ... | 著者 | Geremia, S, Olajuyigbe, F.M, Demitri, N. | 登録日 | 2010-06-08 | 公開日 | 2011-07-20 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | 主引用文献 | Investigation of 2-Fold Disorder of Inhibitors and Relative Potency by Crystallizations of HIV-1 Protease in Ritonavir and Saquinavir Mixtures Cryst.Growth Des., 11, 2011
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3NDT
| HIV-1 Protease Saquinavir:Ritonavir 1:1 complex structure | 分子名称: | (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, ... | 著者 | Geremia, S, Olajuyigbe, F.M, Demitri, N. | 登録日 | 2010-06-08 | 公開日 | 2011-07-20 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Investigation of 2-Fold Disorder of Inhibitors and Relative Potency by Crystallizations of HIV-1 Protease in Ritonavir and Saquinavir Mixtures Cryst.Growth Des., 11, 2011
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