6ZRI
 
 | | Crystal structure of OXA-10loop24 in complex with meropenem | | Descriptor: | (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Mangani, S, Docquier, J.D. | | Deposit date: | 2020-07-13 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48
To Be Published
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6ZRJ
 | | Crystal structure of class D Beta-lactamase OXA-48 in complex with ertapenem | | Descriptor: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Docquier, J.D, Mangani, S. | | Deposit date: | 2020-07-13 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48
To Be Published
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6ZRP
 | | Crystal structure of class D Beta-lactamase OXA-48 in complex with meropenem | | Descriptor: | (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | | Authors: | Tassone, G, De Luca, F, Pozzi, C, Di Pisa, F, Benvenuti, M, Mangani, S, Doquier, J.D. | | Deposit date: | 2020-07-14 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48
To Be Published
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6ZRH
 | | Crystal structure of OXA-10loop24 in complex with ertapenem | | Descriptor: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Mangani, S, Docquier, J.D. | | Deposit date: | 2020-07-13 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48
To Be Published
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6ZSX
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6ZSW
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6ZW2
 | | Crystal structure of OXA-10loop48 in complex with hydrolyzed meropenem | | Descriptor: | (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Mangani, S, Docquier, J.D. | | Deposit date: | 2020-07-27 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48
To Be Published
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6SP7
 | | Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with Taniborbactam (VNRX-5133) | | Descriptor: | (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, ACETATE ION, Metallo-beta-lactamase VIM-2, ... | | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2019-08-31 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Taniborbactam (VNRX-5133): A Broad-Spectrum Serine- and Metallo-beta-lactamase Inhibitor for Carbapenem-Resistant Bacterial Infections.
J.Med.Chem., 63, 2020
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6SP6
 | | Ultra-high Resolution Crystal Structure of the CTX-M-15 Extended-Spectrum beta-Lactamase in Complex with Taniborbactam (VNRX-5133) | | Descriptor: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2019-08-31 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Discovery of Taniborbactam (VNRX-5133): A Broad-Spectrum Serine- and Metallo-beta-lactamase Inhibitor for Carbapenem-Resistant Bacterial Infections.
J.Med.Chem., 63, 2020
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3QNB
 | | Crystal Structure of an Engineered OXA-10 Variant with Carbapenemase Activity, OXA-10loop24 | | Descriptor: | 1,2-ETHANEDIOL, Oxacillinase, SULFATE ION | | Authors: | De Luca, F, Benvenuti, M, Carboni, F, Pozzi, C, Rossolini, G.M, Mangani, S, Docquier, J.D. | | Deposit date: | 2011-02-08 | | Release date: | 2011-11-02 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Evolution to carbapenem-hydrolyzing activity in noncarbapenemase class D {beta}-lactamase OXA-10 by rational protein design.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3QNC
 | | Crystal Structure of a Rationally Designed OXA-10 Variant Showing Carbapenemase Activity, OXA-10loop48 | | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, Oxacillinase, ... | | Authors: | De Luca, F, Benvenuti, M, Carboni, F, Pozzi, C, Rossolini, G.M, Mangani, S, Docquier, J.D. | | Deposit date: | 2011-02-08 | | Release date: | 2011-11-02 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Evolution to carbapenem-hydrolyzing activity in noncarbapenemase class D {beta}-lactamase OXA-10 by rational protein design.
Proc.Natl.Acad.Sci.USA, 108, 2011
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6GCL
 | | Trypanosoma brucei PTR1 in complex with inhibitor 3a (F020) | | Descriptor: | 6-methylsulfonyl-1,3-benzothiazol-2-amine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-04-18 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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6GEY
 | | Trypanosoma brucei PTR1 in complex with inhibitor 4g (F125) | | Descriptor: | 2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-04-27 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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6GD0
 | | Trypanosoma brucei PTR1 in complex with inhibitor 4g (F133) | | Descriptor: | ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-04-20 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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6GD4
 | | Trypanosoma brucei PTR1 in complex with inhibitor 4c (F188) | | Descriptor: | 2-amino-1,3-benzothiazole-6-carboxamide, ACETATE ION, GLYCEROL, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-04-21 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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4LRR
 | | Ternary complex between E. coli thymidylate synthase, dUMP, and F9 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate, SULFATE ION, ... | | Authors: | Mangani, S, Pozzi, C, Ferrari, S, Costi, M.P. | | Deposit date: | 2013-07-20 | | Release date: | 2013-11-06 | | Last modified: | 2013-12-11 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | 2'-Deoxyuridine 5'-Monophosphate Substrate Displacement in Thymidylate Synthase through 6-Hydroxy-2H-naphtho[1,8-bc]furan-2-one Derivatives.
J.Med.Chem., 56, 2013
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6RXC
 | | Leishmania major pteridine reductase 1 (LmPTR1) in complex with inhibitor 4 (NMT-C0026) | | Descriptor: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1, methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate | | Authors: | Di Pisa, F, Dello Iacono, L, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6RX5
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 1 (NMT-C0003) | | Descriptor: | ACETATE ION, GLYCEROL, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6RX0
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 3 (NMT-C0013) | | Descriptor: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6RX6
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 4 (NMT-C0026) | | Descriptor: | ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6TLG
 | | Ligand-free state of human 14-3-3 sigma isoform | | Descriptor: | 14-3-3 protein sigma, DI(HYDROXYETHYL)ETHER, SULFATE ION | | Authors: | Tassone, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-12-02 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of Phosphate-Containing Compounds as New Inhibitors of 14-3-3/c-Abl Protein-Protein Interaction.
Acs Chem.Biol., 15, 2020
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6TLF
 | | human 14-3-3 sigma isoform in complex with IMP | | Descriptor: | 14-3-3 protein sigma, INOSINIC ACID, SULFATE ION | | Authors: | Tassone, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-12-02 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Identification of Phosphate-Containing Compounds as New Inhibitors of 14-3-3/c-Abl Protein-Protein Interaction.
Acs Chem.Biol., 15, 2020
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6TM7
 | | Human 14-3-3 sigma isoform in complex with PLP | | Descriptor: | 14-3-3 protein sigma, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | | Authors: | Tassone, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-12-03 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Identification of Phosphate-Containing Compounds as New Inhibitors of 14-3-3/c-Abl Protein-Protein Interaction.
Acs Chem.Biol., 15, 2020
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6TBX
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with a tricyclic-based inhibitor | | Descriptor: | 2,4-bis(azanyl)-9~{H}-pyrimido[4,5-b]indol-6-ol, ACETATE ION, GLYCEROL, ... | | Authors: | Landi, G, Tassone, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-11-04 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | High-resolution crystal structure of Trypanosoma brucei pteridine reductase 1 in complex with an innovative tricyclic-based inhibitor.
Acta Crystallogr D Struct Biol, 76, 2020
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6GPH
 | | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with AMPCP | | Descriptor: | Heat shock protein HSP 90-alpha, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | | Deposit date: | 2018-06-05 | | Release date: | 2018-10-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart.
Biochim Biophys Acta Proteins Proteom, 1866, 2018
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