6C6I
| Crystal structure of a chimeric NDM-1 metallo-beta-lactamase harboring the IMP-1 L3 loop | Descriptor: | Metallo-beta-lactamase type 2 chimera, ZINC ION | Authors: | Otero, L, Giannini, E, Klinke, S, Palacios, A, Mojica, M, Bonomo, R, Llarrull, L, Vila, A. | Deposit date: | 2018-01-18 | Release date: | 2018-10-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | The Reaction Mechanism of Metallo-beta-Lactamases Is Tuned by the Conformation of an Active-Site Mobile Loop. Antimicrob. Agents Chemother., 63, 2019
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6CAC
| Crystal structure of NDM-1 metallo-beta-lactamase harboring an insertion of a Pro residue in L3 loop | Descriptor: | CADMIUM ION, CALCIUM ION, COBALT (II) ION, ... | Authors: | Alzari, P.M, Giannini, E, Palacios, A, Mojica, M, Bonomo, R, Llarrull, L, Vila, A. | Deposit date: | 2018-01-30 | Release date: | 2018-10-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | The Reaction Mechanism of Metallo-beta-Lactamases Is Tuned by the Conformation of an Active-Site Mobile Loop. Antimicrob. Agents Chemother., 63, 2019
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6OP6
| Structure of VIM-20 in the reduced state | Descriptor: | Metallo-beta-lactamase VIM-20, SODIUM ION, ZINC ION | Authors: | Page, R.C, Shurina, B.A, Montgomery, J.S, Orischak, M.G, Nix, J.C. | Deposit date: | 2019-04-24 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | A Single Salt Bridge in VIM-20 Increases Protein Stability and Antibiotic Resistance under Low-Zinc Conditions. Mbio, 10, 2019
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6OWS
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6OP7
| Structure of oxidized VIM-20 | Descriptor: | ACETATE ION, Metallo-beta-lactamase VIM-20, ZINC ION | Authors: | Page, R.C, Shurina, B.A, Montgomery, J.S, Orischak, M.G, Nix, J.C. | Deposit date: | 2019-04-24 | Release date: | 2019-10-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | A Single Salt Bridge in VIM-20 Increases Protein Stability and Antibiotic Resistance under Low-Zinc Conditions. Mbio, 10, 2019
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3W8K
| Crystal structure of class C beta-lactamase Mox-1 | Descriptor: | ACETATE ION, Beta-lactamase, ZINC ION | Authors: | Shimizu-ibuka, A, Oguri, T, Furuyama, T, Ishii, Y. | Deposit date: | 2013-03-15 | Release date: | 2014-04-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of Mox-1, a unique plasmid-mediated class C beta-lactamase with hydrolytic activity towards moxalactam Antimicrob.Agents Chemother., 58, 2014
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3V50
| Complex of SHV S130G mutant beta-lactamase complexed to SA2-13 | Descriptor: | (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, Beta-lactamase, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | Authors: | Wei, K, van den Akker, F. | Deposit date: | 2011-12-15 | Release date: | 2012-08-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | The importance of the trans-enamine intermediate as a beta-lactamase inhibition strategy probed in inhibitor-resistant SHV beta-lactamase variants. Chemmedchem, 7, 2012
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3V5M
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7RPC
| X-ray crystal structure of OXA-24/40 K84D in complex with ertapenem | Descriptor: | (1S,4R,5S,6S)-3-{[(3S,5S)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, BICARBONATE ION, Beta-lactamase, ... | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RPF
| X-ray crystal structure of OXA-24/40 in complex with doripenem | Descriptor: | (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid, (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid, BICARBONATE ION, ... | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RPG
| X-ray crystal structure of OXA-24/40 K84D in complex with cefotaxime | Descriptor: | Beta-lactamase, CEFOTAXIME, C3' cleaved, ... | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RPE
| X-ray crystal structure of OXA-24/40 in complex with ertapenem | Descriptor: | (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, BICARBONATE ION, Beta-lactamase, ... | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RPD
| X-ray crystal structure of OXA-24/40 V130D in complex with ertapenem | Descriptor: | (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, BICARBONATE ION, Beta-lactamase, ... | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RPB
| X-ray crystal structure of OXA-24/40 V130D in complex with meropenem | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, BICARBONATE ION, Beta-lactamase | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RP9
| X-ray crystal structure of OXA-24/40 V130D in complex with imipenem | Descriptor: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid, BICARBONATE ION, Beta-lactamase, ... | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RPA
| X-ray crystal structure of OXA-24/40 K84D in complex with meropenem | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, BICARBONATE ION, Beta-lactamase, ... | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RP8
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8FQT
| Apo ADC-219 beta-lactamase | Descriptor: | Beta-lactamase, PHOSPHATE ION | Authors: | Powers, R.A, Wallar, B.J, June, C.M, Maurer, O.L. | Deposit date: | 2023-01-06 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum. J.Med.Chem., 66, 2023
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8FQM
| ADC-7 in complex with boronic acid transition state inhibitor MB076 | Descriptor: | 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid, Beta-lactamase, GLYCINE | Authors: | Powers, R.A, Wallar, B.J, June, C.M, Fernando, M.C. | Deposit date: | 2023-01-06 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum. J.Med.Chem., 66, 2023
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8FQO
| ADC-33 in complex with boronic acid transition state inhibitor MB076 | Descriptor: | 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Powers, R.A, Wallar, B.J, June, C.M, Fish, E.R. | Deposit date: | 2023-01-06 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum. J.Med.Chem., 66, 2023
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8FQN
| apo ADC-33 beta-lactamase | Descriptor: | Beta-lactamase, GLYCINE, PHOSPHATE ION | Authors: | Powers, R.A, Wallar, B.J, June, C.M, Fish, E.R. | Deposit date: | 2023-01-06 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.256 Å) | Cite: | Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum. J.Med.Chem., 66, 2023
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8FQP
| apo ADC-162 beta-lactamase | Descriptor: | Beta-lactamase, GLYCINE, PHOSPHATE ION | Authors: | Powers, R.A, Wallar, B.J, June, C.M, Fernando, M.C. | Deposit date: | 2023-01-06 | Release date: | 2023-07-05 | Last modified: | 2023-07-26 | Method: | X-RAY DIFFRACTION (1.419 Å) | Cite: | Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum. J.Med.Chem., 66, 2023
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8FQR
| Apo ADC-212 beta-lactamase | Descriptor: | Beta-lactamase, GLYCINE, PHOSPHATE ION | Authors: | Powers, R.A, Wallar, B.J, June, C.M, Beardsley, T.J. | Deposit date: | 2023-01-06 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum. J.Med.Chem., 66, 2023
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8FQW
| ADC-30 in complex with boronic acid transition state inhibitor MB076 | Descriptor: | 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | Authors: | Powers, R.A, Wallar, B.J, June, C.M, Ruiz, V.J. | Deposit date: | 2023-01-06 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum. J.Med.Chem., 66, 2023
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8FQU
| ADC-219 in complex with boronic acid transition state inhibitor MB076 | Descriptor: | 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE | Authors: | Powers, R.A, Wallar, B.J, June, C.M, Maurer, O.L. | Deposit date: | 2023-01-06 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum. J.Med.Chem., 66, 2023
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