4LQV
 
 | | Thrirty minutes iron loaded frog M ferritin | | Descriptor: | CHLORIDE ION, FE (II) ION, Ferritin, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C, Turano, P, Lalli, D. | | Deposit date: | 2013-07-19 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Time-lapse anomalous X-ray diffraction shows how Fe(2+) substrate ions move through ferritin protein nanocages to oxidoreductase sites.
Acta Crystallogr.,Sect.D, 71, 2015
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3UWL
 | | Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with 5-formyl tetrahydrofolate | | Descriptor: | 1,2-ETHANEDIOL, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... | | Authors: | Pozzi, C, Catalano, A, Cortesi, D, Luciani, R, Ferrari, S, Fritz, T, Costi, M.P, Mangani, S. | | Deposit date: | 2011-12-02 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | The structure of Enterococcus faecalis thymidylate synthase provides clues about folate bacterial metabolism.
Acta Crystallogr.,Sect.D, 68, 2012
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3BZ0
 | | Lactobacillus Casei Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative C00 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | Authors: | Leone, R, Cancian, L, Costi, M.P, Ferrari, S, Luciani, R, Mangani, S. | | Deposit date: | 2008-01-17 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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4OYN
 | | Fifteen minutes iron loaded human H ferritin | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BICINE, CHLORIDE ION, ... | | Authors: | Pozzi, C, Di Pisa, F, Mangani, S. | | Deposit date: | 2014-02-12 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Iron binding to human heavy-chain ferritin.
Acta Crystallogr.,Sect.D, 71, 2015
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4UBP
 | | STRUCTURE OF BACILLUS PASTEURII UREASE INHIBITED WITH ACETOHYDROXAMIC ACID AT 1.55 A RESOLUTION | | Descriptor: | ACETOHYDROXAMIC ACID, NICKEL (II) ION, PROTEIN (UREASE (CHAIN A)), ... | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 1999-02-25 | | Release date: | 2000-03-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The complex of Bacillus pasteurii urease with acetohydroxamate anion from X-ray data at 1.55 A resolution.
J.Biol.Inorg.Chem., 5, 2000
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3LVZ
 | | New refinement of the crystal structure of BJP-1, a subclass B3 metallo-beta-lactamase of Bradyrhizobium japonicum | | Descriptor: | Blr6230 protein, ZINC ION | | Authors: | Docquier, J.D, Benvenuti, M, Calderone, V, Stoczko, M, Rossolini, G.M, Mangani, S. | | Deposit date: | 2010-02-23 | | Release date: | 2011-01-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | High-resolution crystal structure of the subclass B3 metallo-beta-lactamase BJP-1: rational basis for substrate specificity and interaction with sulfonamides.
Antimicrob.Agents Chemother., 54, 2010
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1IE7
 | | PHOSPHATE INHIBITED BACILLUS PASTEURII UREASE CRYSTAL STRUCTURE | | Descriptor: | NICKEL (II) ION, PHOSPHATE ION, UREASE ALPHA SUBUNIT, ... | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 2001-04-09 | | Release date: | 2001-04-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-based rationalization of urease inhibition by phosphate: novel insights into the enzyme mechanism.
J.Biol.Inorg.Chem., 6, 2001
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2UBP
 | | STRUCTURE OF NATIVE UREASE FROM BACILLUS PASTEURII | | Descriptor: | NICKEL (II) ION, PROTEIN (UREASE ALPHA SUBUNIT), PROTEIN (UREASE BETA SUBUNIT), ... | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 1998-11-04 | | Release date: | 1999-11-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A new proposal for urease mechanism based on the crystal structures of the native and inhibited enzyme from Bacillus pasteurii: why urea hydrolysis costs two nickels.
Structure Fold.Des., 7, 1999
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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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4YWY
 | | Crystal Structure of double mutant Y115E Y117E human Glutaminyl Cyclase in complex with inhibitor PBD-150 | | Descriptor: | 1,2-ETHANEDIOL, 1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea, CHLORIDE ION, ... | | Authors: | Di Pisa, F, Pozzi, C, Benvenuti, M, Mangani, S. | | Deposit date: | 2015-03-21 | | Release date: | 2015-08-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The soluble Y115E-Y117E variant of human glutaminyl cyclase is a valid target for X-ray and NMR screening of inhibitors against Alzheimer disease.
Acta Crystallogr.,Sect.F, 71, 2015
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8OF2
 | | Trypanosoma brucei pteridine reductase 1 (TbPTR1) in complex with 2,4,6 triamminopyrimidine (TAP) | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Tassone, G, Landi, G, Mangani, S, Pozzi, C. | | Deposit date: | 2023-03-13 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | The discovery of aryl-2-nitroethyl triamino pyrimidines as anti-Trypanosoma brucei agents.
Eur.J.Med.Chem., 264, 2023
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7PXX
 | | The crystal structure of Leishmania major Pteridine Reductase 1 in complex with substrate folic acid | | Descriptor: | DI(HYDROXYETHYL)ETHER, FOLIC ACID, GLYCEROL, ... | | Authors: | Di Pisa, F, Dello Iacono, L, Mangani, S. | | Deposit date: | 2021-10-08 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystal structure of the ternary complex of Leishmania major pteridine reductase 1 with the cofactor NADP + /NADPH and the substrate folic acid.
Acta Crystallogr.,Sect.F, 78, 2022
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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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5T7O
 | | Crystal structure of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase in complex with (6S)-5,6,7,8-TETRAHYDROFOLATE | | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, ... | | Authors: | Di Pisa, F, Dello Iacono, L, Bonucci, A, Mangani, S. | | Deposit date: | 2016-09-05 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase in complex with (6S)-5,6,7,8-TETRAHYDROFOLATE
To Be Published
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5WCM
 | | Crystal structure of the complex between class B3 beta-lactamase BJP-1 and 4-nitrobenzene-sulfonamide - new refinement | | Descriptor: | 4-nitrobenzenesulfonamide, Blr6230 protein, ZINC ION | | Authors: | Docquier, J.D, Benvenuti, M, Calderone, V, Menciassi, N, Shabalin, I.G, Raczynska, J.E, Wlodawer, A, Jaskolski, M, Minor, W, Mangani, S. | | Deposit date: | 2017-06-30 | | Release date: | 2017-07-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | High-resolution crystal structure of the subclass B3 metallo-beta-lactamase BJP-1: rational basis for substrate specificity and interaction with sulfonamides.
Antimicrob. Agents Chemother., 54, 2010
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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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8AGI
 | | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with JMC31 | | Descriptor: | 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Tassone, G, Pozzi, C, Mazzorana, M, Mangani, S, Maramai, S. | | Deposit date: | 2022-07-20 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Characterization of Human Heat Shock Protein 90 N-Terminal Domain and Its Variants K112R and K112A in Complex with a Potent 1,2,3-Triazole-Based Inhibitor.
Int J Mol Sci, 23, 2022
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8AGJ
 | | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with JMC31 | | Descriptor: | 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Tassone, G, Pozzi, C, Mazzorana, M, Mangani, S, Maramai, S. | | Deposit date: | 2022-07-20 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structural Characterization of Human Heat Shock Protein 90 N-Terminal Domain and Its Variants K112R and K112A in Complex with a Potent 1,2,3-Triazole-Based Inhibitor.
Int J Mol Sci, 23, 2022
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8AGL
 | | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with JMC31 | | Descriptor: | 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Tassone, G, Pozzi, C, Mazzorana, M, Mangani, S, Maramai, S. | | Deposit date: | 2022-07-20 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Characterization of Human Heat Shock Protein 90 N-Terminal Domain and Its Variants K112R and K112A in Complex with a Potent 1,2,3-Triazole-Based Inhibitor.
Int J Mol Sci, 23, 2022
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6ZGM
 | | Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with the thiazolecarboxylate inhibitor ANT2681 | | Descriptor: | 5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | Authors: | Docquier, J.D, Pozzi, C, Marcoccia, F, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2020-06-19 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | ANT2681: SAR Studies Leading to the Identification of a Metallo-beta-lactamase Inhibitor with Potential for Clinical Use in Combination with Meropenem for the Treatment of Infections Caused by NDM-ProducingEnterobacteriaceae.
Acs Infect Dis., 6, 2020
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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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3UBP
 | | DIAMIDOPHOSPHATE INHIBITED BACILLUS PASTEURII UREASE | | Descriptor: | DIAMIDOPHOSPHATE, NICKEL (II) ION, PROTEIN (UREASE ALPHA SUBUNIT), ... | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Miletti, S, Mangani, S, Ciurli, S. | | Deposit date: | 1998-12-16 | | Release date: | 1999-12-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A new proposal for urease mechanism based on the crystal structures of the native and inhibited enzyme from Bacillus pasteurii: why urea hydrolysis costs two nickels.
Structure Fold.Des., 7, 1999
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6YRP
 | | Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with JMV-4690 (Cpd 31) | | Descriptor: | 1,2-ETHANEDIOL, 2-[[[3-(5-methoxy-2-oxidanyl-phenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]amino]methyl]benzoic acid, ACETATE ION, ... | | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2020-04-20 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-beta-lactamase inhibitors.
Eur.J.Med.Chem., 208, 2020
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5NJW
 | | Crystal Structure of BJP-1 metallo beta-lactamase in complex with boric acid | | Descriptor: | 1,2-ETHANEDIOL, BORIC ACID, Blr6230 protein, ... | | Authors: | Pozzi, C, Di Pisa, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2017-03-29 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Boric acid and acetate anion binding to subclass B3 metallo-Beta-lactamase BJP-1 provides clues for mechanism of action and inhibitor design
Inorg.Chim.Acta., 2017
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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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