5K6A
 
 | | Trypanosoma brucei Pteridine reductase 1 (PTR1) in complex with compound 1 | | Descriptor: | (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello lacono, L, Mangani, S. | | Deposit date: | 2016-05-24 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Molecules, 22, 2017
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5L42
 | | Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 3 | | Descriptor: | (2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-4-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Dello Iacono, L, Di Pisa, F, Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2016-05-24 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Molecules, 22, 2017
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7PP0
 | | Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038) | | Descriptor: | 2-[2-[3-[3-(2-morpholin-4-ylethoxy)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Corsica, G, Chelini, G, De Luca, F, Docquier, J.D, Pozzi, C, Mangani, S. | | Deposit date: | 2021-09-10 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | 1,2,4-Triazole-3-Thione Analogues with a 2-Ethylbenzoic Acid at Position 4 as VIM-type Metallo-beta-Lactamase Inhibitors.
Chemmedchem, 17, 2022
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5L4N
 | | Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 1 | | Descriptor: | (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Dello Iacono, L, Di Pisa, F, Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2016-05-26 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Molecules, 22, 2017
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1UBP
 | | CRYSTAL STRUCTURE OF UREASE FROM BACILLUS PASTEURII INHIBITED WITH BETA-MERCAPTOETHANOL AT 1.65 ANGSTROMS RESOLUTION | | Descriptor: | BETA-MERCAPTOETHANOL, NICKEL (II) ION, UREASE | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 1998-01-21 | | Release date: | 1999-03-02 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The complex of Bacillus pasteurii urease with beta-mercaptoethanol from X-ray data at 1.65-A resolution
J.Biol.Inorg.Chem., 3, 1998
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4O1X
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4O1U
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2B8J
 | | Crystal structure of AphA class B acid phosphatase/phosphotransferase ternary complex with adenosine and phosphate at 2 A resolution | | Descriptor: | ADENOSINE, GOLD 3+ ION, GOLD ION, ... | | Authors: | Calderone, V, Forleo, C, Benvenuti, M, Thaller, M.C, Rossolini, G.M, Mangani, S. | | Deposit date: | 2005-10-07 | | Release date: | 2005-11-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.033 Å) | | Cite: | A structure-based proposal for the catalytic mechanism of the bacterial acid phosphatase AphA belonging to the DDDD superfamily of phosphohydrolases
J.Mol.Biol., 355, 2006
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2B82
 | | Crystal structure of AphA class B acid phosphatase/phosphotransferase ternary complex with adenosine and phosphate bound to the catalytic metal at 1.2 A resolution | | Descriptor: | ADENOSINE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Calderone, V, Forleo, C, Benvenuti, M, Thaller, M.C, Rossolini, G.M, Mangani, S. | | Deposit date: | 2005-10-06 | | Release date: | 2005-11-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | A structure-based proposal for the catalytic mechanism of the bacterial acid phosphatase AphA belonging to the DDDD superfamily of phosphohydrolases
J.Mol.Biol., 355, 2006
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3HBR
 | | Crystal structure of OXA-48 beta-lactamase | | Descriptor: | 1,2-ETHANEDIOL, OXA-48 | | Authors: | Calderone, V, Mangani, S, Benvenuti, M, Rossolini, G.M, Docquier, J.D. | | Deposit date: | 2009-05-05 | | Release date: | 2009-06-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the OXA-48 beta-lactamase reveals mechanistic diversity among class D carbapenemases.
Chem.Biol., 16, 2009
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5LG2
 | | Horse L type ferritin iron loaded for 60 minutes | | Descriptor: | CADMIUM ION, CHLORIDE ION, FE (III) ION, ... | | Authors: | Pozzi, C, Di Pisa, F, Mangani, S. | | Deposit date: | 2016-07-05 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Chemistry at the protein-mineral interface in L-ferritin assists the assembly of a functional ( mu (3)-oxo)Tris[( mu (2)-peroxo)] triiron(III) cluster.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5LG8
 | | Human L-type ferritin iron loaded for 60 minutes | | Descriptor: | CADMIUM ION, FE (III) ION, Ferritin light chain, ... | | Authors: | Pozzi, C, Di Pisa, F, Mangani, S. | | Deposit date: | 2016-07-06 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Chemistry at the protein-mineral interface in L-ferritin assists the assembly of a functional ( mu (3)-oxo)Tris[( mu (2)-peroxo)] triiron(III) cluster.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1Y93
 | | Crystal structure of the catalytic domain of human MMP12 complexed with acetohydroxamic acid at atomic resolution | | Descriptor: | ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ... | | Authors: | Bertini, I, Calderone, V, Cosenza, M, Fragai, M, Lee, Y.-M, Luchinat, C, Mangani, S, Terni, B, Turano, P. | | Deposit date: | 2004-12-14 | | Release date: | 2005-04-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Conformational variability of matrix metalloproteinases: Beyond a single 3D structure
Proc.Natl.Acad.Sci.Usa, 102, 2005
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8A4M
 | | Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 8 (JMV-7061) | | Descriptor: | (2~{S})-2-[bis(1~{H}-imidazol-4-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Corsica, G, Sannio, F, Docquier, J.D, Pozzi, C, Mangani, S. | | Deposit date: | 2022-06-13 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Optimization of 1,2,4-Triazole-3-thiones toward Broad-Spectrum Metallo-beta-lactamase Inhibitors Showing Potent Synergistic Activity on VIM- and NDM-1-Producing Clinical Isolates.
J.Med.Chem., 65, 2022
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1RMT
 | | Crystal structure of AphA class B acid phosphatase/phosphotransferase complexed with adenosine. | | Descriptor: | ADENOSINE, Class B acid phosphatase, MAGNESIUM ION | | Authors: | Calderone, V, Forleo, C, Benvenuti, M, Rossolini, G.M, Thaller, M.C, Mangani, S. | | Deposit date: | 2003-11-28 | | Release date: | 2004-12-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Insights in the catalytic mechanism of AphA from Escherichia coli
To be Published
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3P98
 | | The crystal structure of the extended spectrum beta-lactamase TEM-72 reveals inhibition by citrate | | Descriptor: | Beta-lactamase TEM-72, CITRIC ACID, DI(HYDROXYETHYL)ETHER | | Authors: | Docquier, J.D, Benvenuti, M, Calderone, V, Rossolini, G.M, Mangani, S. | | Deposit date: | 2010-10-16 | | Release date: | 2011-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of the extended-spectrum [beta]-lactamase TEM-72 inhibited by citrate
Acta Crystallogr.,Sect.F, 67, 2011
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4Y08
 | | ONE MINUTE IRON LOADED HUMAN H FERRITIN | | Descriptor: | CHLORIDE ION, FE (II) ION, Ferritin heavy chain, ... | | Authors: | Pozzi, C, Di Pisa, F, Mangani, S. | | Deposit date: | 2015-02-05 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Iron binding to human heavy-chain ferritin.
Acta Crystallogr.,Sect.D, 71, 2015
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4YKH
 | | Thirty minutes iron loaded human H ferritin | | Descriptor: | BICINE, CHLORIDE ION, FE (II) ION, ... | | Authors: | Pozzi, C, Di Pisa, F, Mangani, S. | | Deposit date: | 2015-03-04 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Iron binding to human heavy-chain ferritin.
Acta Crystallogr.,Sect.D, 71, 2015
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1XTM
 | | Crystal structure of the double mutant Y88H-P104H of a SOD-like protein from Bacillus subtilis. | | Descriptor: | COPPER (II) ION, Hypothetical superoxide dismutase-like protein yojM, ZINC ION | | Authors: | Calderone, V, Mangani, S, Banci, L, Benvenuti, M, Bertini, I, Fantoni, A, Viezzoli, M.S. | | Deposit date: | 2004-10-22 | | Release date: | 2005-10-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | From an Inactive Prokaryotic SOD Homologue to an Active Protein through Site-Directed Mutagenesis.
J.Am.Chem.Soc., 127, 2005
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1XTL
 | | Crystal structure of P104H mutant of SOD-like protein from Bacillus subtilis. | | Descriptor: | COPPER (II) ION, Hypothetical superoxide dismutase-like protein yojM, ZINC ION | | Authors: | Calderone, V, Mangani, S, Banci, L, Benvenuti, M, Bertini, I, Viezzoli, M.S, Fantoni, A. | | Deposit date: | 2004-10-22 | | Release date: | 2005-10-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | From an Inactive Prokaryotic SOD Homologue to an Active Protein through Site-Directed Mutagenesis.
J.Am.Chem.Soc., 127, 2005
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4ZJK
 | | FIVE MINUTES IRON LOADED HUMAN H FERRITIN | | Descriptor: | CHLORIDE ION, FE (II) ION, Ferritin heavy chain, ... | | Authors: | Pozzi, C, Di Pisa, F, Mangani, S. | | Deposit date: | 2015-04-29 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Iron binding to human heavy-chain ferritin.
Acta Crystallogr.,Sect.D, 71, 2015
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2AEO
 | | Crystal structure of cisplatinated bovine Cu,Zn superoxide dismutase | | Descriptor: | COPPER (II) ION, Cisplatin, Superoxide dismutase [Cu-Zn], ... | | Authors: | Calderone, V, Casini, A, Mangani, S, Messori, L, Orioli, P.L. | | Deposit date: | 2005-07-23 | | Release date: | 2006-05-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural investigation of cisplatin-protein interactions: selective platination of His19 in a cuprozinc superoxide dismutase.
Angew. Chem. Int. Ed. Engl., 45, 2006
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7OPJ
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with pyrimethamine | | Descriptor: | 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, ACETATE ION, GLYCEROL, ... | | Authors: | Tassone, G, Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2021-05-31 | | Release date: | 2021-07-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Evidence of Pyrimethamine and Cycloguanil Analogues as Dual Inhibitors of Trypanosoma brucei Pteridine Reductase and Dihydrofolate Reductase.
Pharmaceuticals, 14, 2021
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7OVH
 | | Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 14 (JMV-6931) | | Descriptor: | ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, UNKNOWN LIGAND, ... | | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Sannio, F, Marcoccia, F, Docquier, J.D, Pozzi, C, Mangani, S. | | Deposit date: | 2021-06-14 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 1,2,4-Triazole-3-thione compounds with a 4-ethyl alkyl/aryl sulfide substituent are broad-spectrum metallo-beta-lactamase inhibitors with re-sensitization activity.
Eur.J.Med.Chem., 226, 2021
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7OVE
 | | Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 10 (JMV-7210) | | Descriptor: | ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, UNKNOWN LIGAND, ... | | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Sannio, F, Mangani, S, Docquier, J.D, Pozzi, C, Marcoccia, F. | | Deposit date: | 2021-06-14 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | 1,2,4-Triazole-3-thione compounds with a 4-ethyl alkyl/aryl sulfide substituent are broad-spectrum metallo-beta-lactamase inhibitors with re-sensitization activity.
Eur.J.Med.Chem., 226, 2021
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