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4GZB
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BU of 4gzb by Molmil
Crystal structure of native AmpC beta-lactamase from Pseudomonas aeruginosa PAO1
Descriptor: 1,2-ETHANEDIOL, Beta-lactamase
Authors:Benvenuti, M, De Luca, F, Docquier, J.D, Mangani, S.
Deposit date:2012-09-06
Release date:2013-04-10
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.79 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
4WMC
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BU of 4wmc by Molmil
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
5WCM
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BU of 5wcm by Molmil
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
3CZ4
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BU of 3cz4 by Molmil
Native AphA class B acid phosphatase/phosphotransferase from E. coli
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ...
Authors:Leone, R, Cappelletti, E, Benvenuti, M, Lentini, G, Thaller, M.C, Mangani, S.
Deposit date:2008-04-28
Release date:2008-11-11
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural insights into the catalytic mechanism of the bacterial class B phosphatase AphA belonging to the DDDD superfamily of phosphohydrolases.
J.Mol.Biol., 384, 2008
8A4M
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BU of 8a4m by Molmil
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
6YRP
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BU of 6yrp by Molmil
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
2B8J
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BU of 2b8j by Molmil
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
2B82
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BU of 2b82 by Molmil
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
2G1A
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BU of 2g1a by Molmil
Crystal structure of the complex between Apha class B acid phosphatase/phosphotransferase
Descriptor: Class B acid phosphatase, MAGNESIUM ION, {[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACID
Authors:Leone, R, Calderone, V, Cappelletti, E, Benvenuti, M, Mangani, S.
Deposit date:2006-02-14
Release date:2007-04-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of the complex between Apha class B acid phosphatase/phosphotransferase
To be published
5MXQ
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BU of 5mxq by Molmil
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
5MXR
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BU of 5mxr by Molmil
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:2019-04-24
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
6HF5
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BU of 6hf5 by Molmil
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
4YU9
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BU of 4yu9 by Molmil
Crystal Structure of double mutant Y115E Y117E human Glutaminyl Cyclase
Descriptor: 1,2-ETHANEDIOL, Glutaminyl-peptide cyclotransferase, SULFATE ION, ...
Authors:Di Pisa, F, Pozzi, C, Benvenuti, M, Mangani, S.
Deposit date:2015-03-18
Release date:2015-08-05
Last modified:2015-08-19
Method:X-RAY DIFFRACTION (2.1 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
4YWY
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BU of 4ywy by Molmil
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
1XTM
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BU of 1xtm by Molmil
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
1XTL
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BU of 1xtl by Molmil
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
3LVZ
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BU of 3lvz by Molmil
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
3HBR
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BU of 3hbr by Molmil
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
7OVH
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BU of 7ovh by Molmil
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
7OVE
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BU of 7ove by Molmil
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
7OVF
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BU of 7ovf by Molmil
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
7PP0
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BU of 7pp0 by Molmil
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
6SP7
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BU of 6sp7 by Molmil
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
6SP6
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BU of 6sp6 by Molmil
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
4WM9
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BU of 4wm9 by Molmil
Acinetobacter baumanii OXA-24 complex with Avibactam
Descriptor: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1,2-ETHANEDIOL, Beta-lactamase, ...
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 (2.4 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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