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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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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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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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
 | | 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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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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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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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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7NBY
 | | Crystal structure of SU3327 (halicin) covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | 5-nitro-1,3-thiazole, CHLORIDE ION, Main Protease, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2021-01-28 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystal structure of SU3327 (halicin) covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.
To Be Published
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7NG3
 | | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1. | | Descriptor: | 3C-like proteinase, CHLORIDE ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2021-02-08 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 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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7NG6
 | | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1 in absence of DTT. | | Descriptor: | 3C-like proteinase, ACETATE ION, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2021-02-08 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87 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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7NF5
 | | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup C2. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2021-02-05 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94 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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7PHZ
 | | Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-07 | | Last modified: | 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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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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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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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
 | | 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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2J1N
 | | osmoporin OmpC | | Descriptor: | CHLORIDE ION, DODECANE, MAGNESIUM ION, ... | | Authors: | Basle, A, Storici, P, Rummel, G, Rosenbusch, J.P, Schirmer, T. | | Deposit date: | 2006-08-15 | | Release date: | 2006-09-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of Osmoporin Ompc from E. Coli at 2.0 A.
J.Mol.Biol., 362, 2006
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6EGR
 | | Crystal structure of Citrobacter freundii methionine gamma-lyase with V358Y replacement | | Descriptor: | DI(HYDROXYETHYL)ETHER, Methionine gamma-lyase, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Revtovich, S.V, Demitri, N, Raboni, S, Nikulin, A.D, Morozova, E.A, Demidkina, T.V, Storici, P, Mozzarelli, A. | | Deposit date: | 2017-09-12 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Engineering methionine gamma-lyase from Citrobacter freundii for anticancer activity.
Biochim Biophys Acta Proteins Proteom, 1866, 2018
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8P5I
 | | Kinase domain of mutant human ULK1 in complex with compound XMD-17-51 | | Descriptor: | 5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.829 Å) | | Cite: | Crystal structures of ULK1 in complex with KCGS compounds
To Be Published
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8P5G
 | | Kinase domain of wild type human ULK1 in complex with compound CCT241533 | | Descriptor: | 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL, MAGNESIUM ION, SODIUM ION, ... | | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.019 Å) | | Cite: | Crystal structures of ULK1 in complex with KCGS compounds
To Be Published
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8P5K
 | | Kinase domain of mutant human ULK1 in complex with compound MRT68921 | | Descriptor: | GLYCEROL, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.209 Å) | | Cite: | Crystal structures of ULK1 in complex with KCGS compounds
To Be Published
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8P5L
 | | Kinase domain of mutant human ULK1 in complex with compound MRT67307 | | Descriptor: | MAGNESIUM ION, N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide, Serine/threonine-protein kinase ULK1 | | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.836 Å) | | Cite: | Crystal structures of ULK1 in complex with KCGS compounds
To Be Published
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8P5J
 | | Kinase domain of mutant human ULK1 in complex with compound WZ4003 | | Descriptor: | MAGNESIUM ION, SODIUM ION, Serine/threonine-protein kinase ULK1, ... | | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.164 Å) | | Cite: | Crystal structures of ULK1 in complex with KCGS compounds
To Be Published
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8P5H
 | | Kinase domain of mutant human ULK1 in complex with compound CCT241533 | | Descriptor: | 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL, MAGNESIUM ION, SODIUM ION, ... | | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.941 Å) | | Cite: | Crystal structures of ULK1 in complex with KCGS compounds
To Be Published
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