7BN9
 
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7LC4
 | | Crystal structure of Pseudomonas aeruginosa PBP3 in complex with gamma-lactam YU253911 | | Descriptor: | 1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | van den Akker, F, Kumar, V. | | Deposit date: | 2021-01-09 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A gamma-lactam siderophore antibiotic effective against multidrug-resistant Pseudomonas aeruginosa, Klebsiella pneumoniae, and Acinetobacter spp.
Eur.J.Med.Chem., 220, 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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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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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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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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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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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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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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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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7KIW
 | | Crystal structure of Pseudomonas aeruginosa PBP3 in complex with zidebactam | | Descriptor: | (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | van den Akker, F, Kumar, V. | | Deposit date: | 2020-10-25 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Structural Characterization of Diazabicyclooctane beta-Lactam "Enhancers" in Complex with Penicillin-Binding Proteins PBP2 and PBP3 of Pseudomonas aeruginosa.
Mbio, 12, 2021
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7KIS
 | | Crystal structure of Pseudomonas aeruginosa PBP2 in complex with WCK 5153 | | Descriptor: | (2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, CHLORIDE ION, Peptidoglycan D,D-transpeptidase MrdA | | Authors: | Rajavel, M, van den Akker, F. | | Deposit date: | 2020-10-24 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.869 Å) | | Cite: | Structural Characterization of Diazabicyclooctane beta-Lactam "Enhancers" in Complex with Penicillin-Binding Proteins PBP2 and PBP3 of Pseudomonas aeruginosa.
Mbio, 12, 2021
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7KIV
 | | Crystal structure of Pseudomonas aeruginosa PBP3 in complex with avibactam | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | van den Akker, F. | | Deposit date: | 2020-10-24 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.389 Å) | | Cite: | Structural Characterization of Diazabicyclooctane beta-Lactam "Enhancers" in Complex with Penicillin-Binding Proteins PBP2 and PBP3 of Pseudomonas aeruginosa.
Mbio, 12, 2021
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7KIT
 | | Crystal structure of Pseudomonas aeruginosa PBP3 in complex with WCK 4234 | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | van den Akker, F. | | Deposit date: | 2020-10-24 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.089 Å) | | Cite: | Structural Characterization of Diazabicyclooctane beta-Lactam "Enhancers" in Complex with Penicillin-Binding Proteins PBP2 and PBP3 of Pseudomonas aeruginosa.
Mbio, 12, 2021
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7JWL
 | | Crystal Structure of Pseudomonas aeruginosa Penicillin Binding Protein 3 (PAE-PBP3) bound to ETX0462 | | Descriptor: | CHLORIDE ION, ETX0462 (Bound form), Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Mayclin, S.J, Abendroth, J, Horanyi, P.S, Sylvester, M, Wu, X, Shapiro, A, Moussa, S, Durand-Reville, T.F. | | Deposit date: | 2020-08-25 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Rational design of a new antibiotic class for drug-resistant infections.
Nature, 597, 2021
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6Y6Z
 | | Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 1 | | Descriptor: | GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI, ~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate | | Authors: | Newman, H, Bellini, D, Dowson, C.G. | | Deposit date: | 2020-02-27 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion.
Chem Sci, 11, 2020
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6Y6U
 | | Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 6 | | Descriptor: | 2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Bellini, D, Dowson, C.G. | | Deposit date: | 2020-02-27 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Chem Sci, 11, 2020
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6VOT
 | | Crystal structure of Pseudomonas aerugonisa PBP3 complexed to gamma-lactam YU253434 | | Descriptor: | 1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6 -dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | van den Akker, F. | | Deposit date: | 2020-01-31 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A gamma-Lactam Siderophore Antibiotic Effective against Multidrug-Resistant Gram-Negative Bacilli.
J.Med.Chem., 63, 2020
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6XV5
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6VJE
 | | Crystal structure of Pseudomonas aeruginosa penicillin-binding protein 3 (PBP3) complexed with ceftobiprole | | Descriptor: | (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyr rolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, CHLORIDE ION, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | van den Akker, F, Kumar, V. | | Deposit date: | 2020-01-15 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural Insights into Ceftobiprole Inhibition of Pseudomonas aeruginosa Penicillin-Binding Protein 3.
Antimicrob.Agents Chemother., 64, 2020
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6TUD
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6TII
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6TIX
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