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: | 2024-10-23 | | 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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7OEQ
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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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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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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: | 2024-10-16 | | 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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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: | 2024-10-16 | | 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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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: | 2024-10-23 | | 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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3NDW
 | | HIV-1 Protease Saquinavir:Ritonavir 1:15 complex structure | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Protease, ... | | Authors: | Geremia, S, Olajuyigbe, F.M, Demitri, N. | | Deposit date: | 2010-06-08 | | Release date: | 2011-07-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | 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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3NDU
 | | HIV-1 Protease Saquinavir:Ritonavir 1:5 complex structure | | 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, ACETATE ION, CHLORIDE ION, ... | | Authors: | Geremia, S, Olajuyigbe, F.M, Demitri, N. | | Deposit date: | 2010-06-08 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | 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 | | 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: | Geremia, S, Olajuyigbe, F.M, Demitri, N. | | Deposit date: | 2010-06-08 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | 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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3O20
 | | Electron transfer complexes:experimental mapping of the Redox-dependent Cytochrome C electrostatic surface | | Descriptor: | Cytochrome c, HEME C, NITRATE ION | | Authors: | De March, M, De Zorzi, R, Casini, A, Messori, L, Geremia, S, Demitri, N, Gabbiani, C, Guerri, A. | | Deposit date: | 2010-07-22 | | Release date: | 2012-01-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 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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3NDX
 | | HIV-1 Protease Saquinavir:Ritonavir 1:50 complex structure | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Geremia, S, Olajuyigbe, F.M, Demitri, N. | | Deposit date: | 2010-06-08 | | Release date: | 2011-07-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | 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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3O1Y
 | | Electron transfer complexes: Experimental mapping of the redox-dependent cytochrome c electrostatic surface | | Descriptor: | Cytochrome c, HEME C, NITRATE ION | | Authors: | De March, M, De Zorzi, R, Demitri, N, Gabbiani, C, Guerri, A, Casini, A, Messori, L, Geremia, S. | | Deposit date: | 2010-07-22 | | Release date: | 2012-01-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | 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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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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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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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: | 2024-10-16 | | 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: | 2024-10-16 | | 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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7Q5E
 | | Crystal structure of F2F-2020209-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | 3C-like proteinase, CHLORIDE ION, SODIUM ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-11-03 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route.
Eur.J.Med.Chem., 244, 2022
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7Q5F
 | | Crystal structure of F2F-2020216-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | (S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 3C-like proteinase, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-11-03 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route.
Eur.J.Med.Chem., 244, 2022
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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 | | Last modified: | 2024-10-23 | | 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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