2Y55
 
 | | Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein | | Descriptor: | ACETONE, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, MAGNESIUM ION, ... | | Authors: | Sauvage, E, Zervosen, A, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2011-01-12 | | Release date: | 2011-07-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Unexpected Tricovalent Binding Mode of Boronic Acids within the Active Site of a Penicillin- Binding Protein.
J.Am.Chem.Soc., 133, 2011
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2Y4A
 | | Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein | | Descriptor: | D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Sauvage, E, Zervosen, A, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2011-01-05 | | Release date: | 2011-07-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Unexpected Tricovalent Binding Mode of Boronic Acids within the Active Site of a Penicillin- Binding Protein.
J.Am.Chem.Soc., 133, 2011
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2Y59
 | | Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein | | Descriptor: | D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Sauvage, E, Zervosen, A, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2011-01-12 | | Release date: | 2011-07-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Unexpected Tricovalent Binding Mode of Boronic Acids within the Active Site of a Penicillin- Binding Protein.
J.Am.Chem.Soc., 133, 2011
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7AW5
 | | Crystal structure of OXA-48 beta-lactamase in the complex with the inhibitor ID3 | | Descriptor: | 4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, Beta-lactamase, CHLORIDE ION | | Authors: | Pochetti, G, Montanari, R, Capelli, D, Garofalo, B, Ombrato, R. | | Deposit date: | 2020-11-06 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of Novel Chemical Series of OXA-48 beta-Lactamase Inhibitors by High-Throughput Screening.
Pharmaceuticals, 14, 2021
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7AUX
 | | Crystal structure of OXA-48 beta-lactamase in the complex with the inhbitor ID2 | | Descriptor: | 6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid, Beta-lactamase, CHLORIDE ION | | Authors: | Pochetti, G, Montanari, R, Capelli, D, Garofalo, B, Ombrato, R. | | Deposit date: | 2020-11-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of Novel Chemical Series of OXA-48 beta-Lactamase Inhibitors by High-Throughput Screening.
Pharmaceuticals, 14, 2021
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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: | 2023-11-22 | | 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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8SDT
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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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8SDS
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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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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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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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5WAE
 | | ADC-7 in complex with boronic acid transition state inhibitor CR167 | | Descriptor: | 3-(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: | Powers, R.A, Wallar, B.J. | | Deposit date: | 2017-06-26 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.804 Å) | | Cite: | Structure-Based Analysis of Boronic Acids as Inhibitors of Acinetobacter-Derived Cephalosporinase-7, a Unique Class C beta-Lactamase.
ACS Infect Dis, 4, 2018
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5WAD
 | | ADC-7 in complex with boronic acid transition state inhibitor CR161 | | Descriptor: | Beta-lactamase, PHOSPHATE ION, phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid | | Authors: | Powers, R.A, Wallar, B.J. | | Deposit date: | 2017-06-26 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure-Based Analysis of Boronic Acids as Inhibitors of Acinetobacter-Derived Cephalosporinase-7, a Unique Class C beta-Lactamase.
ACS Infect Dis, 4, 2018
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5GL9
 | | Crystal structure of the class A beta-lactamase PenL | | Descriptor: | Beta-lactamase, GLYCEROL | | Authors: | Choi, J.M, Yi, H, Kim, H.S, Lee, S.H. | | Deposit date: | 2016-07-10 | | Release date: | 2017-02-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | High adaptability of the omega loop underlies the substrate-spectrum-extension evolution of a class A beta-lactamase, PenL
Sci Rep, 6, 2016
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5GLA
 | | Crystal structure of the class A beta-lactamase PenL-tTR10 containing 10 residues insertion in omega-loop | | Descriptor: | Beta-lactamase | | Authors: | Choi, J.M, Yi, H, Kim, H.S, Lee, S.H. | | Deposit date: | 2016-07-10 | | Release date: | 2017-02-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | High adaptability of the omega loop underlies the substrate-spectrum-extension evolution of a class A beta-lactamase, PenL
Sci Rep, 6, 2016
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5GLB
 | | Crystal structure of the class A beta-lactamase PenL-tTR10 in complex with CBA | | Descriptor: | Beta-lactamase, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE | | Authors: | Choi, J.M, Yi, H, Kim, H.S, Lee, S.H. | | Deposit date: | 2016-07-10 | | Release date: | 2017-02-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High adaptability of the omega loop underlies the substrate-spectrum-extension evolution of a class A beta-lactamase, PenL
Sci Rep, 6, 2016
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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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5GLC
 | | Crystal structure of the class A beta-lactamase PenL-tTR11 containing 20 residues insertion in omega-loop | | Descriptor: | Beta-lactamase | | Authors: | Choi, J.M, Yi, H, Kim, H.S, Lee, S.H. | | Deposit date: | 2016-07-10 | | Release date: | 2017-02-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | High adaptability of the omega loop underlies the substrate-spectrum-extension evolution of a class A beta-lactamase, PenL
Sci Rep, 6, 2016
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5GLD
 | | Crystal structure of the class A beta-lactamase PenL-tTR11 in complex with CBA | | Descriptor: | Beta-lactamase, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE | | Authors: | Choi, J.M, Yi, H, Kim, H.S, Lee, S.H. | | Deposit date: | 2016-07-10 | | Release date: | 2017-02-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | High adaptability of the omega loop underlies the substrate-spectrum-extension evolution of a class A beta-lactamase, PenL
Sci Rep, 6, 2016
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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: | 2024-05-01 | | 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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