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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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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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: | 2024-10-16 | 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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6HF5
| Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-431 Inhibitor | Descriptor: | 5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-4-carboxylic acid, ACETATE ION, Beta-lactamase class B VIM-2, ... | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | Deposit date: | 2018-08-21 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | SAR Studies Leading to the Identification of a Novel Series of Metallo-beta-lactamase Inhibitors for the Treatment of Carbapenem-Resistant Enterobacteriaceae Infections That Display Efficacy in an Animal Infection Model. Acs Infect Dis., 5, 2019
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5MXQ
| Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-90 Inhibitor | Descriptor: | 3-(phenylsulfonylamino)pyridine-2-carboxylic acid, ACETATE ION, Beta-lactamase VIM-2, ... | Authors: | Docquier, J.D, De Luca, F, Benvenuti, M, Di Pisa, F, Pozzi, C, Mangani, S. | Deposit date: | 2017-01-24 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | SAR Studies Leading to the Identification of a Novel Series of Metallo-beta-lactamase Inhibitors for the Treatment of Carbapenem-Resistant Enterobacteriaceae Infections That Display Efficacy in an Animal Infection Model. Acs Infect Dis., 5, 2019
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5MXR
| Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-330 Inhibitor | Descriptor: | 5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid, ACETATE ION, Beta-lactamase VIM-2, ... | Authors: | Docquier, J.D, De Luca, F, Benvenuti, M, Di Pisa, F, Pozzi, C, Mangani, S. | Deposit date: | 2017-01-24 | Release date: | 2018-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | SAR Studies Leading to the Identification of a Novel Series of Metallo-beta-lactamase Inhibitors for the Treatment of Carbapenem-Resistant Enterobacteriaceae Infections That Display Efficacy in an Animal Infection Model. Acs Infect Dis., 5, 2019
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3IF6
| Crystal structure of OXA-46 beta-lactamase from P. aeruginosa | Descriptor: | 1,2-ETHANEDIOL, HEXAETHYLENE GLYCOL, L(+)-TARTARIC ACID, ... | Authors: | Docquier, J.D, Benvenuti, M, Calderone, V, Giuliani, F, Kapetis, D, De Luca, F, Rossolini, G.M, Mangani, S. | Deposit date: | 2009-07-24 | Release date: | 2010-03-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of the narrow-spectrum OXA-46 class D beta-lactamase: relationship between active-site lysine carbamylation and inhibition by polycarboxylates Antimicrob.Agents Chemother., 54, 2010
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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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4HBU
| Crystal structure of CTX-M-15 extended-spectrum beta-lactamase in complex with avibactam (NXL104) | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Docquier, J.D, Benvenuti, M, Bruneau, J.M, Rossolini, G.M, Miossec, C, Black, M.T, Mangani, S. | Deposit date: | 2012-09-28 | Release date: | 2013-04-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Structural insight into potent broad-spectrum inhibition with reversible recyclization mechanism: avibactam in complex with CTX-M-15 and Pseudomonas aeruginosa AmpC beta-lactamases Antimicrob.Agents Chemother., 57, 2013
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4HBT
| Crystal structure of native CTX-M-15 extended-spectrum beta-lactamase | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | Authors: | Docquier, J.D, Benvenuti, M, Bruneau, J.M, Rossolini, G.M, Miossec, C, Black, M.T, Mangani, S. | Deposit date: | 2012-09-28 | Release date: | 2013-04-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Structural insight into potent broad-spectrum inhibition with reversible recyclization mechanism: avibactam in complex with CTX-M-15 and Pseudomonas aeruginosa AmpC beta-lactamases Antimicrob.Agents Chemother., 57, 2013
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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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6ZXI
| Crystal Structure of the OXA-48 Carbapenem-Hydrolyzing Class D beta-Lactamase in Complex with the DBO inhibitor ANT3310 | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CARBON DIOXIDE, ... | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | Deposit date: | 2020-07-29 | Release date: | 2021-08-11 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of ANT3310 , a Novel Broad-Spectrum Serine beta-Lactamase Inhibitor of the Diazabicyclooctane Class, Which Strongly Potentiates Meropenem Activity against Carbapenem-Resistant Enterobacterales and Acinetobacter baumannii. J.Med.Chem., 63, 2020
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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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2GMN
| Crystal structure of BJP-1, a subclass B3 metallo-beta-lactamase of Bradyrhizobium japonicum | Descriptor: | Metallo-beta-lactamase, ZINC ION | Authors: | Calderone, V, Benvenuti, M, Stoczko, M, Docquier, J.D, Rossolini, G.M, Mangani, S. | Deposit date: | 2006-04-07 | Release date: | 2007-04-24 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Postgenomic scan of metallo-beta-lactamase homologues in rhizobacteria: identification and characterization of BJP-1, a subclass B3 ortholog from Bradyrhizobium japonicum. Antimicrob.Agents Chemother., 50, 2006
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4WMC
| OXA-48 covalent complex with Avibactam inhibitor | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, CARBON DIOXIDE | Authors: | Mangani, S, Benvenuti, M, Docquier, J.D. | Deposit date: | 2014-10-08 | Release date: | 2014-12-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular Basis of Selective Inhibition and Slow Reversibility of Avibactam against Class D Carbapenemases: A Structure-Guided Study of OXA-24 and OXA-48. Acs Chem.Biol., 10, 2015
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6FM6
| Crystal structure of the class C beta-lactamase TRU-1 from Aeromonas enteropelogenes | Descriptor: | Beta-lactamase, SULFATE ION, TRIETHYLENE GLYCOL | Authors: | Pozzi, C, De Luca, F, Di Pisa, F, Benvenuti, M, Docquier, J.D, Mangani, S. | Deposit date: | 2018-01-30 | Release date: | 2018-05-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Atomic-Resolution Structure of a Class C beta-Lactamase and Its Complex with Avibactam. ChemMedChem, 13, 2018
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6FM7
| Crystal structure of the class C beta-lactamase TRU-1 from Aeromonas enteropelogenes in complex with avibactam | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Pozzi, C, De Luca, F, Benvenuti, M, Di Pisa, F, Docquier, J.D, Mangani, S. | Deposit date: | 2018-01-30 | Release date: | 2018-05-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Atomic-Resolution Structure of a Class C beta-Lactamase and Its Complex with Avibactam. ChemMedChem, 13, 2018
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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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7OVF
| Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 8 (JMV-7207) | Descriptor: | 4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | 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 (1.9 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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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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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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8B20
| NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57 | Descriptor: | 1,2-ETHANEDIOL, 2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | Deposit date: | 2022-09-12 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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8B1W
| NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP35 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol, ... | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | Deposit date: | 2022-09-12 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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