5NE3
 
 | | L2 class A serine-beta-lactamase complexed with avibactam | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | | Authors: | Hinchliffe, P, Calvopina, K, Spencer, J. | | Deposit date: | 2017-03-09 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural/mechanistic insights into the efficacy of nonclassical beta-lactamase inhibitors against extensively drug resistant Stenotrophomonas maltophilia clinical isolates.
Mol. Microbiol., 106, 2017
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5NDE
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5NE1
 | | L2 class A serine-beta-lactamase in complex with cyclic boronate 2 | | Descriptor: | (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, Beta-lactamase, TRIETHYLENE GLYCOL | | Authors: | Hinchliffe, P, Calvopina, K, Spencer, J. | | Deposit date: | 2017-03-09 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structural/mechanistic insights into the efficacy of nonclassical beta-lactamase inhibitors against extensively drug resistant Stenotrophomonas maltophilia clinical isolates.
Mol. Microbiol., 106, 2017
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7DML
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7E9A
 | | Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S)) | | Descriptor: | 2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid, ACETIC ACID, Beta-lactamase, ... | | Authors: | Li, G.-B, Yan, Y.-H. | | Deposit date: | 2021-03-03 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Design and enantioselective synthesis of 3-( alpha-acrylic acid) benzoxaboroles to combat carbapenemase resistance.
Chem.Commun.(Camb.), 57, 2021
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7A60
 | | Crystal structure of VIM-2 with hydrolyzed faropenem (ring-open form) | | Descriptor: | (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid, Beta-lactamase VIM-2, FORMIC ACID, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2020-08-24 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Faropenem reacts with serine and metallo-beta-lactamases to give multiple products.
Eur.J.Med.Chem., 215, 2021
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7A61
 | | Crystal structure of KPC-2 with hydrolyzed faropenem (ring-open form) | | Descriptor: | (2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-butyl-2,3-dihydro-1,3-thiazole-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2020-08-24 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Faropenem reacts with serine and metallo-beta-lactamases to give multiple products.
Eur.J.Med.Chem., 215, 2021
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7A63
 | | Crystal structure of L1 with hydrolyzed faropenem (imine, ring-closed form) | | Descriptor: | (2R,5S)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydrothiazole-4-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2020-08-24 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.57000113 Å) | | Cite: | Faropenem reacts with serine and metallo-beta-lactamases to give multiple products.
Eur.J.Med.Chem., 215, 2021
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6Y0P
 | | isopenicillin N synthase in complex with IPN and Fe using FT-SSX methods | | Descriptor: | FE (III) ION, ISOPENICILLIN N, Isopenicillin N synthase, ... | | Authors: | Rabe, P, Beale, J.H, Lang, P.A, Dirr, A.S, Leissing, T.M, Butryn, A, Aller, P, Kamps, J.J.A.G, Axford, D, McDonough, M.A, Orville, A.M, Owen, R, Schofield, C.J. | | Deposit date: | 2020-02-10 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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7A5Z
 | | Structure of VIM-2 metallo-beta-lactamase with hydrolysed Faropenem imine product | | Descriptor: | (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid, Beta-lactamase VIM-2, CHLORIDE ION, ... | | Authors: | Lucic, A, Schofield, C.J. | | Deposit date: | 2020-08-24 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Faropenem reacts with serine and metallo-beta-lactamases to give multiple products.
Eur.J.Med.Chem., 215, 2021
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6S0I
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7ATM
 | | Structure of P. aeruginosa PBP3 in complex with a phenyl boronic acid (Compound 1) | | Descriptor: | (3-(1H-tetrazol-5-yl)phenyl)boronic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-10-30 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.582 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7ATO
 | | Structure of P. aeruginosa PBP3 in complex with an aryl boronic acid (Compound 2) | | Descriptor: | (5-methyl-1H-indazol-6-yl)boronic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-10-30 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AU0
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 7) | | Descriptor: | Peptidoglycan D,D-transpeptidase FtsI, methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7ATX
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 4) | | Descriptor: | 4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-01 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.795 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AU8
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 13) | | Descriptor: | 2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AU9
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 14) | | Descriptor: | GLYCEROL, N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.137 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7ATW
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 3) | | Descriptor: | 1-Hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carboxylic acid, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-01 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AUB
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 15) | | Descriptor: | 2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.907 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AUH
 | | Structure of P. aeruginosa PBP3 in complex with vaborbactam | | Descriptor: | GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI, Vaborbactam | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-03 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.012 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AU1
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 12) | | Descriptor: | 2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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