6Z4N
| CRYSTAL STRUCTURE OF OASS COMPLEXED WITH UPAR INHIBITOR | Descriptor: | (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid, COBALT (II) ION, Cysteine synthase A, ... | Authors: | Demitri, N, Storici, P, Campanini, B. | Deposit date: | 2020-05-25 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Investigational Studies on a Hit Compound Cyclopropane-Carboxylic Acid Derivative Targeting O -Acetylserine Sulfhydrylase as a Colistin Adjuvant. Acs Infect Dis., 7, 2021
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2A1E
| High resolution structure of HIV-1 PR with TS-126 | Descriptor: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Demitri, N, Geremia, S, Randaccio, L, Wuerges, J, Benedetti, F, Berti, F, Dinon, F, Campaner, P, Tell, G. | Deposit date: | 2005-06-20 | Release date: | 2006-02-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | A potent HIV protease inhibitor identified in an epimeric mixture by high-resolution protein crystallography. Chemmedchem, 1, 2006
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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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5FRK
| SeMet crystal structure of Erwinia amylovora AmyR amylovoran repressor, a member of the YbjN protein family | Descriptor: | AMYR | Authors: | Bartho, J.D, Bellini, D, Wuerges, J, Demitri, N, Walsh, M, Benini, S. | Deposit date: | 2015-12-18 | Release date: | 2017-02-15 | Last modified: | 2019-03-06 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | The crystal structure of Erwinia amylovora AmyR, a member of the YbjN protein family, shows similarity to type III secretion chaperones but suggests different cellular functions. PLoS ONE, 12, 2017
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5FR7
| Erwinia amylovora AmyR amylovoran repressor, a member of the YbjN protein family | Descriptor: | AMYR | Authors: | Bartho, J.D, Bellini, D, Wuerges, J, Demitri, N, Walsh, M, Benini, S. | Deposit date: | 2015-12-16 | Release date: | 2017-01-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The crystal structure of Erwinia amylovora AmyR, a member of the YbjN protein family, shows similarity to type III secretion chaperones but suggests different cellular functions. PLoS ONE, 12, 2017
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6RV5
| X-ray structure of the levansucrase from Erwinia tasmaniensis in complex with levanbiose | Descriptor: | GLYCEROL, Levansucrase (Beta-D-fructofuranosyl transferase), ZINC ION, ... | Authors: | Polsinelli, I, Caliandro, R, Demitri, N, Benini, S. | Deposit date: | 2019-05-31 | Release date: | 2020-04-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | The Structure of Sucrose-Soaked Levansucrase Crystals fromErwinia tasmaniensisreveals a Binding Pocket for Levanbiose. Int J Mol Sci, 21, 2019
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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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6YSB
| Crystal structure of Malus domestica Double Bond Reductase (MdDBR) apo form | Descriptor: | 2-alkenal reductase (NADP(+)-dependent)-like, SULFATE ION | Authors: | Caliandro, R, Polsinelli, I, Demitri, N, Benini, S. | Deposit date: | 2020-04-21 | Release date: | 2021-02-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 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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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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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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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
| 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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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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7OEQ
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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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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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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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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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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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