8P87
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![BU of 8p87 by Molmil](/molmil-images/mine/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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8P56
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![BU of 8p56 by Molmil](/molmil-images/mine/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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8P5C
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![BU of 8p5c by Molmil](/molmil-images/mine/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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8P54
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![BU of 8p54 by Molmil](/molmil-images/mine/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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8P5B
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![BU of 8p5b by Molmil](/molmil-images/mine/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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3TOG
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![BU of 3tog by Molmil](/molmil-images/mine/3tog) | HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Monoclinic Crystal form P21) | Descriptor: | (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 | Authors: | Geremia, S, Olajuyigbe, F.M, Demitri, N. | Deposit date: | 2011-09-05 | Release date: | 2012-08-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals. Molecules, 21, 2016
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3TOF
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![BU of 3tof by Molmil](/molmil-images/mine/3tof) | HIV-1 Protease - Epoxydic Inhibitor Complex (pH 6 - Orthorombic Crystal form P212121) | Descriptor: | (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, ... | Authors: | Geremia, S, Olajuyigbe, F.M, Ajele, J.O, Demitri, N, Randaccio, L, Wuerges, J, Benedetti, L, Campaner, P, Berti, F. | Deposit date: | 2011-09-05 | Release date: | 2012-08-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals. Molecules, 21, 2016
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3TOH
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![BU of 3toh by Molmil](/molmil-images/mine/3toh) | HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Orthorombic Crystal form P212121) | Descriptor: | (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 | Authors: | Geremia, S, Olajuyigbe, F.M, Demitri, N. | Deposit date: | 2011-09-05 | Release date: | 2012-08-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.116 Å) | Cite: | Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals. Molecules, 21, 2016
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6H0U
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![BU of 6h0u by Molmil](/molmil-images/mine/6h0u) | Glycogen synthase kinase-3 beta (GSK3) complex with a covalent [1,2,4]triazolo[1,5-a][1,3,5]triazine inhibitor | Descriptor: | (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, ... | Authors: | Marcovich, I, Demitri, N, De Zorzi, R, Storici, P. | Deposit date: | 2018-07-10 | Release date: | 2019-05-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 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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6HK4
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![BU of 6hk4 by Molmil](/molmil-images/mine/6hk4) | Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 | Descriptor: | 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, ... | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2018-09-05 | Release date: | 2019-07-17 | Last modified: | 2019-08-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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6HQZ
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![BU of 6hqz by Molmil](/molmil-images/mine/6hqz) | Crystal structure of the type III effector protein AvrRpt2 from Erwinia amylovora, a C70 family cysteine protease | Descriptor: | AvrRpt2 | Authors: | Bartho, J.D, Demitri, N, Wuerges, J, Benini, S. | Deposit date: | 2018-09-25 | Release date: | 2019-04-10 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 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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6H7G
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![BU of 6h7g by Molmil](/molmil-images/mine/6h7g) | Crystal structure of redox-sensitive phosphoribulokinase (PRK) from the green algae Chlamydomonas reinhardtii | Descriptor: | Phosphoribulokinase, chloroplastic, SULFATE ION | Authors: | Fermani, S, Sparla, F, Gurrieri, L, Demitri, N, Polentarutti, M, Falini, G, Trost, P, Lemaire, S.D. | Deposit date: | 2018-07-31 | Release date: | 2019-04-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | ArabidopsisandChlamydomonasphosphoribulokinase crystal structures complete the redox structural proteome of the Calvin-Benson cycle. Proc.Natl.Acad.Sci.USA, 116, 2019
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6HK3
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![BU of 6hk3 by Molmil](/molmil-images/mine/6hk3) | Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 | Descriptor: | 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2018-09-05 | Release date: | 2019-07-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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6HK7
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![BU of 6hk7 by Molmil](/molmil-images/mine/6hk7) | Crystal structure of GSK-3B in complex with pyrazine inhibitor C50 | Descriptor: | 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2018-09-05 | Release date: | 2019-07-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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5O8P
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![BU of 5o8p by Molmil](/molmil-images/mine/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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7B3E
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![BU of 7b3e by Molmil](/molmil-images/mine/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
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![BU of 7ali by Molmil](/molmil-images/mine/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
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![BU of 7alh by Molmil](/molmil-images/mine/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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5O5C
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![BU of 5o5c by Molmil](/molmil-images/mine/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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5O7O
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![BU of 5o7o by Molmil](/molmil-images/mine/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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7BFB
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![BU of 7bfb by Molmil](/molmil-images/mine/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
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![BU of 7be7 by Molmil](/molmil-images/mine/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
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![BU of 7bgp by Molmil](/molmil-images/mine/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
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![BU of 7bb2 by Molmil](/molmil-images/mine/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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5O8R
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![BU of 5o8r by Molmil](/molmil-images/mine/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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