8SDV
 
 | | Crystal structure of PDC-3 Y221H beta-lactamase in complex with the boronic acid inhibitor S02030 | | Descriptor: | 1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | | Authors: | Kumar, V, van den Akker, F. | | Deposit date: | 2023-04-07 | | Release date: | 2023-08-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Natural protein engineering in the Omega-loop: the role of Y221 in ceftazidime and ceftolozane resistance in Pseudomonas -derived cephalosporinase.
Antimicrob.Agents Chemother., 67, 2023
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8SDR
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8SDN
 | | Crystal structure of PDC-3 Y221H beta-lactamase | | Descriptor: | Beta-lactamase, ISOPROPYL ALCOHOL | | Authors: | Kumar, V, van den Akker, F. | | Deposit date: | 2023-04-07 | | Release date: | 2023-08-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natural protein engineering in the Omega-loop: the role of Y221 in ceftazidime and ceftolozane resistance in Pseudomonas -derived cephalosporinase.
Antimicrob.Agents Chemother., 67, 2023
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8SDL
 | | Crystal structure of PDC-3 beta-lactamase | | Descriptor: | Beta-lactamase, IMIDAZOLE, ISOPROPYL ALCOHOL | | Authors: | Kumar, V, van den Akker, F. | | Deposit date: | 2023-04-07 | | Release date: | 2023-08-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Natural protein engineering in the Omega-loop: the role of Y221 in ceftazidime and ceftolozane resistance in Pseudomonas -derived cephalosporinase.
Antimicrob.Agents Chemother., 67, 2023
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8SDT
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8SDS
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8CUL
 | | Xray ray crystal structure of OXA-24/40 in complex with CR167 | | Descriptor: | 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase | | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | | Deposit date: | 2022-05-17 | | Release date: | 2023-04-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii .
Antibiotics, 12, 2023
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8CUQ
 | | X-ray crystal structure of ADC-33 in complex with sulfonamidoboronic acid 6e | | Descriptor: | 3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid, Beta-lactamase | | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | | Deposit date: | 2022-05-17 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii .
Antibiotics, 12, 2023
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8CUO
 | | X-ray crystal structure of OXA-24/40 in complex with sulfonamidoboronic acid 6e | | Descriptor: | 3-({[(1R)-1-boronopropyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, SULFATE ION | | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | | Deposit date: | 2022-05-17 | | Release date: | 2023-04-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii .
Antibiotics, 12, 2023
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8CUP
 | | X-ray crystal structure of ADC-33 in complex with sulfonamidoboronic acid 6d | | Descriptor: | 3-[(4S)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid, Beta-lactamase | | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | | Deposit date: | 2022-05-17 | | Release date: | 2023-04-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii .
Antibiotics, 12, 2023
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8CUM
 | | X-ray crystal structure of OXA-24/40 in complex with sulfonamidoboronic acid 6d | | Descriptor: | 3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, SULFATE ION | | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | | Deposit date: | 2022-05-17 | | Release date: | 2023-04-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii .
Antibiotics, 12, 2023
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4E3O
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4E3I
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4FCF
 | | K234R: apo structure of inhibitor resistant beta-lactamase | | Descriptor: | 2-AMINOETHANESULFONIC ACID, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | | Authors: | Rodkey, E.A, van den Akker, F. | | Deposit date: | 2012-05-24 | | Release date: | 2012-12-26 | | Last modified: | 2013-10-02 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Design and exploration of novel boronic acid inhibitors reveals important interactions with a clavulanic acid-resistant sulfhydryl-variable (SHV) beta-lactamase.
J.Med.Chem., 56, 2013
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4E3M
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4E3L
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4E3K
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4E3N
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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: | 2024-10-16 | | 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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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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8FQV
 | | apo ADC-30 beta-lactamase | | Descriptor: | Beta-lactamase, PHOSPHATE ION | | 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 (1.48 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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8FQS
 | | ADC-212 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. | | Deposit date: | 2023-01-06 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.21 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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8FQQ
 | | ADC-162 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 (1.48 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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