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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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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6FRW
 | | X-ray structure of the levansucrase from Erwinia tasmaniensis | | Descriptor: | GLYCEROL, Levansucrase (Beta-D-fructofuranosyl transferase), ZINC ION | | Authors: | Polsinelli, I, Salomone-Stagni, M, Caliandro, R, Demitri, N, Benini, S. | | Deposit date: | 2018-02-16 | | Release date: | 2019-02-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Comparison of the Levansucrase from the epiphyte Erwinia tasmaniensis vs its homologue from the phytopathogen Erwinia amylovora.
Int. J. Biol. Macromol., 127, 2019
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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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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
 | | 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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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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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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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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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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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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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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7QF6
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7QQE
 | | Nuclear factor one X - NFIX in P41212 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Nuclear factor 1 X-type, ZINC ION | | Authors: | Lapi, M, Chaves-Sanjuan, A, Gourlay, L.J, Tiberi, M, Polentarutti, M, Demitri, N, Bais, G, Nardini, M. | | Deposit date: | 2022-01-07 | | Release date: | 2023-01-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Nuclear factor one X - NFIX in P41212
To Be Published
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7QQD
 | | Nuclear factor one X - NFIX in P21 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NFI binding site (forward), NFI binding site (reverse), ... | | Authors: | Lapi, M, Chaves-Sanjuan, A, Gourlay, L.J, Tiberi, M, Polentarutti, M, Demitri, N, Bais, G, Nardini, M. | | Deposit date: | 2022-01-07 | | Release date: | 2023-01-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Nuclear factor one X - NFIX in P41212
To Be Published
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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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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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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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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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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: | 2023-09-06 | | 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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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: | 2023-09-06 | | 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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6YUX
 | | Crystal structure of Malus domestica Double Bond Reductase (MdDBR) ternary complex | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, ... | | Authors: | Caliandro, R, Polsinelli, I, Demitri, N, Benini, S. | | Deposit date: | 2020-04-27 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | The structural and functional characterization of Malus domestica double bond reductase MdDBR provides insights towards the identification of its substrates.
Int.J.Biol.Macromol., 171, 2021
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6YTZ
 | | Crystal structure of Malus domestica Double Bond Reductase (MdDBR) in complex with NADPH | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, Double Bond Reductase, ... | | Authors: | Caliandro, R, Polsinelli, I, Demitri, N, Benini, S. | | Deposit date: | 2020-04-25 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The structural and functional characterization of Malus domestica double bond reductase MdDBR provides insights towards the identification of its substrates.
Int.J.Biol.Macromol., 171, 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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