7ATO
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![BU of 7ato by Molmil](/molmil-images/mine/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
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![BU of 7au0 by Molmil](/molmil-images/mine/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
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![BU of 7atx by Molmil](/molmil-images/mine/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
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![BU of 7au8 by Molmil](/molmil-images/mine/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
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![BU of 7au9 by Molmil](/molmil-images/mine/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
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![BU of 7atw by Molmil](/molmil-images/mine/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
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![BU of 7aub by Molmil](/molmil-images/mine/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
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![BU of 7auh by Molmil](/molmil-images/mine/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
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![BU of 7au1 by Molmil](/molmil-images/mine/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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7ONO
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![BU of 7ono by Molmil](/molmil-images/mine/7ono) | |
7ONY
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![BU of 7ony by Molmil](/molmil-images/mine/7ony) | Crystal structure of PBP3 from P. aeruginosa | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Freischem, S, Grimm, I, Weiergraeber, O.H. | Deposit date: | 2021-05-26 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria. Biomolecules, 11, 2021
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7ONZ
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![BU of 7onz by Molmil](/molmil-images/mine/7onz) | |
7ONW
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![BU of 7onw by Molmil](/molmil-images/mine/7onw) | Crystal structure of PBP3 from E. coli in complex with AIC499 | Descriptor: | (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, PHOSPHATE ION, ... | Authors: | Freischem, S, Grimm, I, Weiergraeber, O.H. | Deposit date: | 2021-05-26 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria. Biomolecules, 11, 2021
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7ONK
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![BU of 7onk by Molmil](/molmil-images/mine/7onk) | Crystal structure of PBP3 from P. aeruginosa in complex with AIC499 | Descriptor: | (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Freischem, S, Grimm, I, Weiergraeber, O.H. | Deposit date: | 2021-05-25 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria. Biomolecules, 11, 2021
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7ONN
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![BU of 7onn by Molmil](/molmil-images/mine/7onn) | Crystal structure of PBP3 transpeptidase domain from E. coli in complex with AIC499 | Descriptor: | (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid, DODECAETHYLENE GLYCOL, Peptidoglycan D,D-transpeptidase FtsI | Authors: | Freischem, S, Grimm, I, Weiergraeber, O.H. | Deposit date: | 2021-05-25 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria. Biomolecules, 11, 2021
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7ONX
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![BU of 7onx by Molmil](/molmil-images/mine/7onx) | Crystal structure of PBP3 from P. aeruginosa | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI | Authors: | Freischem, S, Grimm, I, Weiergraeber, O.H. | Deposit date: | 2021-05-26 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria. Biomolecules, 11, 2021
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6ZRI
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![BU of 6zri by Molmil](/molmil-images/mine/6zri) | Crystal structure of OXA-10loop24 in complex with meropenem | Descriptor: | (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Mangani, S, Docquier, J.D. | Deposit date: | 2020-07-13 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48 To Be Published
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6ZRG
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![BU of 6zrg by Molmil](/molmil-images/mine/6zrg) | Crystal structure of OXA-10loop48 in complex with hydrolyzed doripenem | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Docquier, J.D, Mangani, S. | Deposit date: | 2020-07-13 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48 To Be Published
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6ZRP
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![BU of 6zrp by Molmil](/molmil-images/mine/6zrp) | Crystal structure of class D Beta-lactamase OXA-48 in complex with meropenem | Descriptor: | (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Tassone, G, De Luca, F, Pozzi, C, Di Pisa, F, Benvenuti, M, Mangani, S, Doquier, J.D. | Deposit date: | 2020-07-14 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48 To Be Published
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6ZRJ
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![BU of 6zrj by Molmil](/molmil-images/mine/6zrj) | Crystal structure of class D Beta-lactamase OXA-48 in complex with ertapenem | Descriptor: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Docquier, J.D, Mangani, S. | Deposit date: | 2020-07-13 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48 To Be Published
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6ZRH
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![BU of 6zrh by Molmil](/molmil-images/mine/6zrh) | Crystal structure of OXA-10loop24 in complex with ertapenem | Descriptor: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Mangani, S, Docquier, J.D. | Deposit date: | 2020-07-13 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48 To Be Published
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6XQV
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![BU of 6xqv by Molmil](/molmil-images/mine/6xqv) | Crystal structure of the catalytic domain of PBP2 S310A from Neisseria gonorrhoeae in a pre-acylation complex with ceftriaxone | Descriptor: | CHLORIDE ION, Ceftriaxone, Probable peptidoglycan D,D-transpeptidase PenA, ... | Authors: | Fenton, B.A, Zhou, P, Davies, C. | Deposit date: | 2020-07-10 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Mutations in PBP2 from ceftriaxone-resistant Neisseria gonorrhoeae alter the dynamics of the beta 3-beta 4 loop to favor a low-affinity drug-binding state. J.Biol.Chem., 297, 2021
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6XQZ
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![BU of 6xqz by Molmil](/molmil-images/mine/6xqz) | Crystal structure of the catalytic domain of PBP2 S310A from Neisseria gonorrhoeae at pH 7.5 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Peptidoglycan D,D-transpeptidase PenA, ... | Authors: | Fenton, B.A, Zhou, P, Davies, C. | Deposit date: | 2020-07-10 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Mutations in PBP2 from ceftriaxone-resistant Neisseria gonorrhoeae alter the dynamics of the beta 3-beta 4 loop to favor a low-affinity drug-binding state. J.Biol.Chem., 297, 2021
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6XQY
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![BU of 6xqy by Molmil](/molmil-images/mine/6xqy) | |
6XQX
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![BU of 6xqx by Molmil](/molmil-images/mine/6xqx) | Crystal structure of the catalytic domain of PBP2 S310A from Neisseria gonorrhoeae with the H514A mutation at pH 7.5 | Descriptor: | 1,2-ETHANEDIOL, Probable peptidoglycan D,D-transpeptidase PenA, SULFATE ION | Authors: | Fenton, B.A, Zhou, P, Davies, C. | Deposit date: | 2020-07-10 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Mutations in PBP2 from ceftriaxone-resistant Neisseria gonorrhoeae alter the dynamics of the beta 3-beta 4 loop to favor a low-affinity drug-binding state. J.Biol.Chem., 297, 2021
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