7UYB
| Inhibitor bound VIM1 | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7UYC
| Inhibitor bound VIM1 | Descriptor: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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8D2Z
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8A4M
| Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 8 (JMV-7061) | Descriptor: | (2~{S})-2-[bis(1~{H}-imidazol-4-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Corsica, G, Sannio, F, Docquier, J.D, Pozzi, C, Mangani, S. | Deposit date: | 2022-06-13 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Optimization of 1,2,4-Triazole-3-thiones toward Broad-Spectrum Metallo-beta-lactamase Inhibitors Showing Potent Synergistic Activity on VIM- and NDM-1-Producing Clinical Isolates. J.Med.Chem., 65, 2022
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8A76
| Metallo-beta-lactamase NDM-1 in complex with 1,2,4-Triazole-3-thione compound 26 | Descriptor: | (2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Vascon, F, Legru, A, Hernandez, J.F, Cendron, L. | Deposit date: | 2022-06-20 | Release date: | 2022-12-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Optimization of 1,2,4-Triazole-3-thiones toward Broad-Spectrum Metallo-beta-lactamase Inhibitors Showing Potent Synergistic Activity on VIM- and NDM-1-Producing Clinical Isolates. J.Med.Chem., 65, 2022
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7Y7U
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7YHB
| Crystal structure of VIM-2 MBL in complex with (2-(4-phenyl-1H-1,2,3-triazol-1-yl)benzyl)phosphonic acid | Descriptor: | Beta-lactamase class B VIM-2, ZINC ION, [2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2022-07-13 | Release date: | 2023-06-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7YH9
| Crystal structure of IMP-1 MBL in complex with 3-(4-benzyl-1H-1,2,3-triazol-1-yl)phthalic acid | Descriptor: | 3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid, Beta-lactamase class B IMP-1, ZINC ION | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2022-07-13 | Release date: | 2023-06-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7YHD
| Crystal structure of VIM-2 MBL in complex with 3-(4-(4-(2-aminoethoxy)phenyl)-1H-1,2,3-triazol-1-yl)phthalic acid | Descriptor: | 3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid, Beta-lactamase class B VIM-2, ZINC ION | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2022-07-13 | Release date: | 2023-06-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.696 Å) | Cite: | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7YHC
| Crystal structure of VIM-2 MBL in complex with 3-(4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl)phthalic acid | Descriptor: | 3-[4-(3-aminophenyl)-1,2,3-triazol-1-yl]phthalic acid, Beta-lactamase class B VIM-2, ZINC ION | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2022-07-13 | Release date: | 2023-06-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.153 Å) | Cite: | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7YHA
| Crystal structure of IMP-1 MBL in complex with (3-(4-(p-tolyl)-1H-1,2,3-triazol-1-yl)benzyl)phosphonic acid | Descriptor: | Beta-lactamase class B IMP-1, ZINC ION, [3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2022-07-13 | Release date: | 2023-06-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.135 Å) | Cite: | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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8DQ0
| Quorum-sensing receptor RhlR bound to PqsE | Descriptor: | 2-aminobenzoylacetyl-CoA thioesterase, 4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide, RhlR protein | Authors: | Paczkowski, J.E, Fromme, J.C, Feathers, J.R. | Deposit date: | 2022-07-18 | Release date: | 2022-12-07 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.74 Å) | Cite: | Structure of the RhlR-PqsE complex from Pseudomonas aeruginosa reveals mechanistic insights into quorum-sensing gene regulation. Structure, 30, 2022
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8DQ1
| Quorum-sensing receptor RhlR bound to PqsE | Descriptor: | 2-aminobenzoylacetyl-CoA thioesterase, 4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide, DNA (5'-D(*AP*CP*CP*TP*GP*CP*CP*AP*GP*AP*CP*TP*GP*CP*AP*CP*AP*G)-3'), ... | Authors: | Paczkowski, J.E, Fromme, J.C, Feathers, J.R. | Deposit date: | 2022-07-18 | Release date: | 2022-12-07 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Structure of the RhlR-PqsE complex from Pseudomonas aeruginosa reveals mechanistic insights into quorum-sensing gene regulation. Structure, 30, 2022
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7YRP
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8GPD
| Crystal structure of NDM-1 at pH5.5 (Succinate) in complex with hydrolyzed penicillin V | Descriptor: | (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid, Metallo beta lactamase NDM-1, POTASSIUM ION, ... | Authors: | Shi, X, Dai, Y, Zhang, Q, Liu, W. | Deposit date: | 2022-08-26 | Release date: | 2023-08-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Interplay between the beta-lactam side chain and an active-site mobile loop of NDM-1 in penicillin hydrolysis as a potential target for mechanism-based inhibitor design. Int.J.Biol.Macromol., 262, 2024
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8GPC
| Crystal structure of NDM-1 at pH5.5 (Succinate) in complex with hydrolyzed ampicillin | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Metallo beta lactamase NDM-1, SODIUM ION, ... | Authors: | Shi, X, Dai, Y, Zhang, Q, Liu, W. | Deposit date: | 2022-08-26 | Release date: | 2023-08-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Interplay between the beta-lactam side chain and an active-site mobile loop of NDM-1 in penicillin hydrolysis as a potential target for mechanism-based inhibitor design. Int.J.Biol.Macromol., 262, 2024
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8GPE
| Crystal structure of NDM-1 at pH5.5 (Succinate) in complex with hydrolyzed penicillin G | Descriptor: | (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Metallo beta lactamase NDM-1, POTASSIUM ION, ... | Authors: | Shi, X, Dai, Y, Zhang, Q, Liu, W. | Deposit date: | 2022-08-26 | Release date: | 2023-08-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Interplay between the beta-lactam side chain and an active-site mobile loop of NDM-1 in penicillin hydrolysis as a potential target for mechanism-based inhibitor design. Int.J.Biol.Macromol., 262, 2024
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8B20
| NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57 | Descriptor: | 1,2-ETHANEDIOL, 2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | Deposit date: | 2022-09-12 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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8B1W
| NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP35 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol, ... | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | Deposit date: | 2022-09-12 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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8B1Z
| NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP56 | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | Deposit date: | 2022-09-12 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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8B4A
| Nativ complex of PqsE and RhlR with autoinducer C4-HSL | Descriptor: | 2-aminobenzoylacetyl-CoA thioesterase, FE (III) ION, N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide, ... | Authors: | Borgert, S.R, Blankenfeldt, W. | Deposit date: | 2022-09-20 | Release date: | 2022-12-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (3.06 Å) | Cite: | Moonlighting chaperone activity of the enzyme PqsE contributes to RhlR-controlled virulence of Pseudomonas aeruginosa. Nat Commun, 13, 2022
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8EWO
| Crystal structure of putative glyoxylase II from Pseudomonas aeruginosa | Descriptor: | CHLORIDE ION, GLYCEROL, PA1813, ... | Authors: | Stogios, P.J, Skarina, T, Endres, M, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID), Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2022-10-24 | Release date: | 2022-11-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Crystal structure of putative glyoxylase II from Pseudomonas aeruginosa To Be Published
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8HXE
| Crystal structure of B3 L1 MBL in complex with 2-amino-5-(4-propylbenzyl)thiazole-4-carboxylic acid | Descriptor: | 2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid, Metallo-beta-lactamase L1 type 3, THIOCYANATE ION, ... | Authors: | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | Deposit date: | 2023-01-04 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.382 Å) | Cite: | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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8HXI
| Crystal structure of B3 L1 MBL in complex with 2-amino-5-(4-isopropylbenzyl)thiazole-4-carboxylic acid | Descriptor: | 2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid, GLYCEROL, Metallo-beta-lactamase L1 type 3, ... | Authors: | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | Deposit date: | 2023-01-04 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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8HX5
| Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(4-methoxybenzyl)thiazole-4-carboxylic acid | Descriptor: | 2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION | Authors: | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | Deposit date: | 2023-01-04 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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