5AE8
 
 | | Crystal structure of mouse PI3 kinase delta in complex with GSK2269557 | | Descriptor: | 6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N. | | Deposit date: | 2015-08-26 | | Release date: | 2015-09-16 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease.
J.Med.Chem., 58, 2015
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5AE9
 | | Crystal structure of mouse PI3 kinase delta in complex with GSK2292767 | | Descriptor: | N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N. | | Deposit date: | 2015-08-26 | | Release date: | 2015-09-16 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease.
J.Med.Chem., 58, 2015
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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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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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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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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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1PI1
 | | Crystal structure of a human Mob1 protein; toward understanding Mob-regulated cell cycle pathways. | | Descriptor: | Mob1A, ZINC ION | | Authors: | Stavridi, E.S, Harris, K.G, Huyen, Y, Bothos, J, Voewerd, P.M, Stayrook, S.E, Jeffrey, P.D, Pavletich, N.P, Luca, F.C. | | Deposit date: | 2003-05-29 | | Release date: | 2003-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a human mob1 protein. Toward understanding mob-regulated cell cycle pathways.
Structure, 11, 2003
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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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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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6ZRG
 | | Crystal structure of OXA-10loop48 in complex with hydrolyzed doripenem | | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-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 (1.74 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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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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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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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: | 2024-10-16 | | 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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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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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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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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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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5EPH
 | | Crystal structure of extended-spectrum beta-lactamase BEL-1 in complex with Imipenem | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Pozzi, C, Benvenuti, M, De Luca, F, Docquier, J.D, Mangani, S. | | Deposit date: | 2015-11-11 | | Release date: | 2016-09-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystal Structure of the Pseudomonas aeruginosa BEL-1 Extended-Spectrum beta-Lactamase and Its Complexes with Moxalactam and Imipenem.
Antimicrob.Agents Chemother., 60, 2016
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5EOE
 | | Crystal structure of extended-spectrum beta-lactamase BEL-1 (orthorhombic form) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, Beta-lactamase, ... | | Authors: | Pozzi, C, De Luca, F, Benvenuti, M, Docquier, J.D, Mangani, S. | | Deposit date: | 2015-11-10 | | Release date: | 2016-09-21 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of the Pseudomonas aeruginosa BEL-1 Extended-Spectrum beta-Lactamase and Its Complexes with Moxalactam and Imipenem.
Antimicrob.Agents Chemother., 60, 2016
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5EUA
 | | Crystal structure of extended-spectrum beta-lactamase BEL-1 in complex with Moxalactam | | Descriptor: | (2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3 -oxazine-4-carboxylic acid, Beta-lactamase, SODIUM ION | | Authors: | Pozzi, C, De Luca, F, Benvenuti, M, Docquier, J.D, Mangani, S. | | Deposit date: | 2015-11-18 | | Release date: | 2016-09-21 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of the Pseudomonas aeruginosa BEL-1 Extended-Spectrum beta-Lactamase and Its Complexes with Moxalactam and Imipenem.
Antimicrob.Agents Chemother., 60, 2016
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