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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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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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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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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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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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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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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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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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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3MKE
| SHV-1 beta-lactamase complex with LP06 | Descriptor: | 2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-propanoic acid, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, ... | Authors: | van den Akker, F, Ke, W. | Deposit date: | 2010-04-14 | Release date: | 2010-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Novel Insights into the Mode of Inhibition of Class A SHV-1 {beta}-Lactamases Revealed by Boronic Acid Transition State Inhibitors. Antimicrob.Agents Chemother., 55, 2011
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3MKF
| SHV-1 beta-lactamase complex with GB0301 | Descriptor: | ({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | Authors: | van den Akker, F, Ke, W. | Deposit date: | 2010-04-14 | Release date: | 2010-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Novel Insights into the Mode of Inhibition of Class A SHV-1 {beta}-Lactamases Revealed by Boronic Acid Transition State Inhibitors. Antimicrob.Agents Chemother., 55, 2011
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3MBZ
| OXA-24 beta-lactamase complex soaked with 10mM SA4-17 inhibitor for 15min | Descriptor: | (2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl)amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic acid, Betalactamase OXA24, SULFATE ION | Authors: | Sampson, J, van den Akker, F. | Deposit date: | 2010-03-26 | Release date: | 2011-03-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design, synthesis, and crystal structures of 6-alkylidene-2'-substituted penicillanic acid sulfones as potent inhibitors of Acinetobacter baumannii OXA-24 carbapenemase J.Am.Chem.Soc., 132, 2010
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3MXR
| SHV-1 beta-lactamase complex with compound 1 | Descriptor: | ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | Authors: | Ke, W, van den Akker, F. | Deposit date: | 2010-05-07 | Release date: | 2010-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Novel Insights into the Mode of Inhibition of Class A SHV-1 {beta}-Lactamases Revealed by Boronic Acid Transition State Inhibitors. Antimicrob.Agents Chemother., 55, 2011
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3MXS
| SHV-1 beta-lactamase complex with compound 2 | Descriptor: | Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide | Authors: | Ke, W, van den Akker, F. | Deposit date: | 2010-05-07 | Release date: | 2010-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Novel Insights into the Mode of Inhibition of Class A SHV-1 {beta}-Lactamases Revealed by Boronic Acid Transition State Inhibitors. Antimicrob.Agents Chemother., 55, 2011
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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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4FH4
| high-resolution structure of apo wt SHV-1 beta-lactamase | Descriptor: | Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | Authors: | Rodkey, E.A, van den Akker, F. | Deposit date: | 2012-06-05 | Release date: | 2012-09-26 | Last modified: | 2013-07-24 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Crystal structure of a pre-acylation complex of the beta-lactamase inhibitor, sulbactam, bound to a sulfenamide bond containing thiol-beta-lactamase J.Am.Chem.Soc., 134, 2012
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4FD8
| Structure of apo S70C SHV beta-lactamase | Descriptor: | Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | Authors: | Rodkey, E.A, van den Akker, F. | Deposit date: | 2012-05-26 | Release date: | 2012-09-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Crystal structure of a pre-acylation complex of the beta-lactamase inhibitor, sulbactam, bound to a sulfenamide bond containing thiol-beta-lactamase J.Am.Chem.Soc., 134, 2012
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4FH2
| Structure of s70c beta-lactamase bound to sulbactam | Descriptor: | Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, SULBACTAM | Authors: | Rodkey, E.A, van den Akker, F. | Deposit date: | 2012-06-05 | Release date: | 2012-09-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Crystal structure of a pre-acylation complex of the beta-lactamase inhibitor, sulbactam, bound to a sulfenamide bond containing thiol-beta-lactamase J.Am.Chem.Soc., 134, 2012
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4GD6
| SHV-1 beta-lactamase in complex with penam sulfone SA1-204 | Descriptor: | (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | Authors: | van den Akker, F, Wei, K. | Deposit date: | 2012-07-31 | Release date: | 2013-07-31 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structures of SHV-1 beta-lactamase with penem and penam sulfone inhibitors that form cyclic intermediates stabilized by carbonyl conjugation Plos One, 7, 2012
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4GDB
| SHV-1 in complex with 4H-pyrazolo[1,5-c][1,3]thiazole containing penem inhibitor | Descriptor: | (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase SHV-1, ... | Authors: | Ke, W, van den Akker, F. | Deposit date: | 2012-07-31 | Release date: | 2013-07-31 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structures of SHV-1 beta-lactamase with penem and penam sulfone inhibitors that form cyclic intermediates stabilized by carbonyl conjugation Plos One, 7, 2012
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4GD8
| SHV-1 beta-lactamase in complex with penam sulfone SA3-53 | Descriptor: | (2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | Authors: | Pattanaik, P, van den Akker, F. | Deposit date: | 2012-07-31 | Release date: | 2013-07-31 | Last modified: | 2013-08-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structures of SHV-1 beta-lactamase with penem and penam sulfone inhibitors that form cyclic intermediates stabilized by carbonyl conjugation Plos One, 7, 2012
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4ZAM
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7ZO2
| L1 metallo-beta-lactamase complex with hydrolysed doripenem | Descriptor: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, CHLORIDE ION, Metallo-beta-lactamase L1, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2022-04-24 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Interactions of hydrolyzed beta-lactams with the L1 metallo-beta-lactamase: Crystallography supports stereoselective binding of cephem/carbapenem products. J.Biol.Chem., 299, 2023
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7ZO4
| L1 metallo-beta-lactamase in complex with hydrolysed panipenem | Descriptor: | (2R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Metallo-beta-lactamase L1, SODIUM ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2022-04-24 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Interactions of hydrolyzed beta-lactams with the L1 metallo-beta-lactamase: Crystallography supports stereoselective binding of cephem/carbapenem products. J.Biol.Chem., 299, 2023
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7ZO6
| L1 metallo-beta-lactamase in complex with hydrolysed cefoxitin | Descriptor: | (2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2022-04-24 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Interactions of hydrolyzed beta-lactams with the L1 metallo-beta-lactamase: Crystallography supports stereoselective binding of cephem/carbapenem products. J.Biol.Chem., 299, 2023
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