3MKE
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![BU of 3mke by Molmil](/molmil-images/mine/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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5W12
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![BU of 5w12 by Molmil](/molmil-images/mine/5w12) | |
5W13
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7UTB
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![BU of 7utb by Molmil](/molmil-images/mine/7utb) | KPC-2 CARBAPENEMASE IN COMPLEX WITH THE BORONIC ACID INHIBITOR MB_076 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, [(1~{R})-1-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoylamino]-2-(4-carboxy-1,2,3-triazol-1-yl)ethyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron | Authors: | van den Akker, F, Alsenani, T.A. | Deposit date: | 2022-04-26 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Boronic Acid Transition State Inhibitors as Potent Inactivators of KPC and CTX-M beta-Lactamases: Biochemical and Structural Analyses. Antimicrob.Agents Chemother., 67, 2023
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5WAE
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![BU of 5wae by Molmil](/molmil-images/mine/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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5W14
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![BU of 5w14 by Molmil](/molmil-images/mine/5w14) | ADC-7 in complex with boronic acid transition state inhibitor S03043 | Descriptor: | 3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid, Beta-lactamase | Authors: | Smolen, K.A, Powers, R.A, Wallar, B.J. | Deposit date: | 2017-06-01 | Release date: | 2017-11-29 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Inhibition of Acinetobacter-Derived Cephalosporinase: Exploring the Carboxylate Recognition Site Using Novel beta-Lactamase Inhibitors. ACS Infect Dis, 4, 2018
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6FM4
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![BU of 6fm4 by Molmil](/molmil-images/mine/6fm4) | The crystal structure of S. aureus Gyrase complex with ID-130 and DNA | Descriptor: | 5'-O-CARBOXY-2'-DEOXYADENOSINE, DNA (5'-5UA*D(P*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP*GP*C)-3'), DNA (5'-5UA*D(P*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | Authors: | Ombrato, R, Garofalo, B, Mangano, G, Mancini, F. | Deposit date: | 2018-01-30 | Release date: | 2019-07-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Virtual Screening Approach and Investigation of Structure-Activity Relationships To Discover Novel Bacterial Topoisomerase Inhibitors Targeting Gram-Positive and Gram-Negative Pathogens. J.Med.Chem., 62, 2019
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4X6T
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![BU of 4x6t by Molmil](/molmil-images/mine/4x6t) | M.tuberculosis betalactamase complexed with inhibitor EC19 | Descriptor: | 3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Hazra, S. | Deposit date: | 2014-12-09 | Release date: | 2015-12-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Inhibiting the beta-Lactamase of Mycobacterium tuberculosis (Mtb) with Novel Boronic Acid Transition-State Inhibitors (BATSIs). ACS Infect Dis, 1, 2015
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3ZVT
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![BU of 3zvt by Molmil](/molmil-images/mine/3zvt) | Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein | Descriptor: | 2,6 DIMETHOXYBENZAMIDOBORONIC ACID, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, MAGNESIUM ION, ... | Authors: | Sauvage, E, Zervosen, A, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | Deposit date: | 2011-07-27 | Release date: | 2012-02-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.1 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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3ZVW
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![BU of 3zvw by Molmil](/molmil-images/mine/3zvw) | Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,3-DIMETHYLBUTAN-1-OL, ACETONE, ... | Authors: | Sauvage, E, Zervosen, A, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | Deposit date: | 2011-07-28 | Release date: | 2012-02-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 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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2Y55
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![BU of 2y55 by Molmil](/molmil-images/mine/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
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![BU of 2y4a by Molmil](/molmil-images/mine/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
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![BU of 2y59 by Molmil](/molmil-images/mine/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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6PWL
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![BU of 6pwl by Molmil](/molmil-images/mine/6pwl) | ADC-7 in complex with boronic acid transition state inhibitor LP06 | Descriptor: | (7Z)-7-(2-amino-1,3-thiazol-4-yl)-1,1,3-trihydroxy-10,10-dimethyl-1,6-dioxo-2,9-dioxa-5,8-diaza-1lambda~5~-phospha-3-boraundec-7-en-11-oic acid, Beta-lactamase, GLYCINE | Authors: | Curtis, B.C, Powers, R.A, Wallar, B.J. | Deposit date: | 2019-07-23 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structural Insights into Inhibition of the Acinetobacter-Derived Cephalosporinase ADC-7 by Ceftazidime and Its Boronic Acid Transition State Analog. Antimicrob.Agents Chemother., 64, 2020
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6PWM
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![BU of 6pwm by Molmil](/molmil-images/mine/6pwm) | ADC-7 in complex with Beta-lactam antibiotic ceftazidime | Descriptor: | ACYLATED CEFTAZIDIME, Beta-lactamase, GLYCINE | Authors: | Curtis, B.C, Powers, R.A, Wallar, B.J. | Deposit date: | 2019-07-23 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Insights into Inhibition of the Acinetobacter-Derived Cephalosporinase ADC-7 by Ceftazidime and Its Boronic Acid Transition State Analog. Antimicrob.Agents Chemother., 64, 2020
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6Y9S
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![BU of 6y9s by Molmil](/molmil-images/mine/6y9s) | Crystal structure of GSK-3b in complex with the imidazo[1,5-a]pyridine-3-carboxamide inhibitor 16 | Descriptor: | ACETATE ION, Glycogen synthase kinase-3 beta, ~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide | Authors: | Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R. | Deposit date: | 2020-03-10 | Release date: | 2020-05-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches. Molecules, 25, 2020
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6Y9R
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![BU of 6y9r by Molmil](/molmil-images/mine/6y9r) | Crystal structure of GSK-3b in complex with the 1H-indazole-3-carboxamide inhibitor 2 | Descriptor: | ACETATE ION, GLYCEROL, Glycogen synthase kinase-3 beta, ... | Authors: | Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R. | Deposit date: | 2020-03-10 | Release date: | 2020-05-20 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches. Molecules, 25, 2020
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5CHM
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![BU of 5chm by Molmil](/molmil-images/mine/5chm) | CRYSTAL STRUCTURE OF Fox-4 cephamycinase complexed with ceftazidime BATSI (LP06) | Descriptor: | ACETATE ION, Beta-lactamase, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE, ... | Authors: | Malashkevich, V.N, Toro, R, Lefurgy, S, Almo, S.C. | Deposit date: | 2015-07-10 | Release date: | 2016-08-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of FOX-4 Cephamycinase in Complex with Transition-State Analog Inhibitors. Biomolecules, 10, 2020
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5CHJ
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![BU of 5chj by Molmil](/molmil-images/mine/5chj) | CRYSTAL STRUCTURE OF Fox-4 cephamycinase complexed with cephalothin BATSI (SM23) | Descriptor: | (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID, ACETATE ION, Beta-lactamase, ... | Authors: | Malashkevich, V.N, Toro, R, Lefurgy, S, Almo, S.C. | Deposit date: | 2015-07-10 | Release date: | 2016-08-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.358 Å) | Cite: | Structures of FOX-4 Cephamycinase in Complex with Transition-State Analog Inhibitors. Biomolecules, 10, 2020
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8CUL
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![BU of 8cul by Molmil](/molmil-images/mine/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
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![BU of 8cuq by Molmil](/molmil-images/mine/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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8CUO
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![BU of 8cuo by Molmil](/molmil-images/mine/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
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![BU of 8cup by Molmil](/molmil-images/mine/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
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![BU of 8cum by Molmil](/molmil-images/mine/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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8SDV
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![BU of 8sdv by Molmil](/molmil-images/mine/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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