8D2Z
 
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8A4M
 | | Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 8 (JMV-7061) | | 分子名称: | (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, ... | | 著者 | Tassone, G, Benvenuti, M, Verdirosa, F, Corsica, G, Sannio, F, Docquier, J.D, Pozzi, C, Mangani, S. | | 登録日 | 2022-06-13 | | 公開日 | 2023-04-26 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | 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 | | 分子名称: | (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, ... | | 著者 | Vascon, F, Legru, A, Hernandez, J.F, Cendron, L. | | 登録日 | 2022-06-20 | | 公開日 | 2022-12-14 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 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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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 | | 分子名称: | 3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid, Beta-lactamase class B VIM-2, ZINC ION | | 著者 | Li, G.-B, Yan, Y.-H. | | 登録日 | 2022-07-13 | | 公開日 | 2023-06-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.696 Å) | | 主引用文献 | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors.
Eur.J.Med.Chem., 257, 2023
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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 | | 分子名称: | Beta-lactamase class B VIM-2, ZINC ION, [2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid | | 著者 | Li, G.-B, Yan, Y.-H. | | 登録日 | 2022-07-13 | | 公開日 | 2023-06-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | 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 | | 分子名称: | 3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid, Beta-lactamase class B IMP-1, ZINC ION | | 著者 | Li, G.-B, Yan, Y.-H. | | 登録日 | 2022-07-13 | | 公開日 | 2023-06-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | 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 | | 分子名称: | 3-[4-(3-aminophenyl)-1,2,3-triazol-1-yl]phthalic acid, Beta-lactamase class B VIM-2, ZINC ION | | 著者 | Li, G.-B, Yan, Y.-H. | | 登録日 | 2022-07-13 | | 公開日 | 2023-06-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.153 Å) | | 主引用文献 | 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 | | 分子名称: | Beta-lactamase class B IMP-1, ZINC ION, [3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid | | 著者 | Li, G.-B, Yan, Y.-H. | | 登録日 | 2022-07-13 | | 公開日 | 2023-06-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.135 Å) | | 主引用文献 | 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 | | 分子名称: | 2-aminobenzoylacetyl-CoA thioesterase, 4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide, RhlR protein | | 著者 | Paczkowski, J.E, Fromme, J.C, Feathers, J.R. | | 登録日 | 2022-07-18 | | 公開日 | 2022-12-07 | | 最終更新日 | 2024-06-12 | | 実験手法 | ELECTRON MICROSCOPY (3.74 Å) | | 主引用文献 | 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 | | 分子名称: | 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'), ... | | 著者 | Paczkowski, J.E, Fromme, J.C, Feathers, J.R. | | 登録日 | 2022-07-18 | | 公開日 | 2022-12-07 | | 最終更新日 | 2024-06-12 | | 実験手法 | ELECTRON MICROSCOPY (4.1 Å) | | 主引用文献 | 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 | | 分子名称: | (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, ... | | 著者 | Shi, X, Dai, Y, Zhang, Q, Liu, W. | | 登録日 | 2022-08-26 | | 公開日 | 2023-08-30 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | 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 | | 分子名称: | (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, ... | | 著者 | Shi, X, Dai, Y, Zhang, Q, Liu, W. | | 登録日 | 2022-08-26 | | 公開日 | 2023-08-30 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | 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 | | 分子名称: | (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Metallo beta lactamase NDM-1, POTASSIUM ION, ... | | 著者 | Shi, X, Dai, Y, Zhang, Q, Liu, W. | | 登録日 | 2022-08-26 | | 公開日 | 2023-08-30 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | 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 | | 分子名称: | 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, ... | | 著者 | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | 登録日 | 2022-09-12 | | 公開日 | 2023-12-27 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | 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 | | 分子名称: | 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, ... | | 著者 | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | 登録日 | 2022-09-12 | | 公開日 | 2023-12-27 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol, ... | | 著者 | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | 登録日 | 2022-09-12 | | 公開日 | 2023-12-27 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 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
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8EWO
 | | Crystal structure of putative glyoxylase II from Pseudomonas aeruginosa | | 分子名称: | CHLORIDE ION, GLYCEROL, PA1813, ... | | 著者 | 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) | | 登録日 | 2022-10-24 | | 公開日 | 2022-11-16 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | | 主引用文献 | Crystal structure of putative glyoxylase II from Pseudomonas aeruginosa
To Be Published
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8HX5
 | | Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(4-methoxybenzyl)thiazole-4-carboxylic acid | | 分子名称: | 2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION | | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | | 登録日 | 2023-01-04 | | 公開日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | 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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8HXE
 | | Crystal structure of B3 L1 MBL in complex with 2-amino-5-(4-propylbenzyl)thiazole-4-carboxylic acid | | 分子名称: | 2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid, Metallo-beta-lactamase L1 type 3, THIOCYANATE ION, ... | | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | | 登録日 | 2023-01-04 | | 公開日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.382 Å) | | 主引用文献 | 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 | | 分子名称: | 2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid, GLYCEROL, Metallo-beta-lactamase L1 type 3, ... | | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | | 登録日 | 2023-01-04 | | 公開日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | 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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8HXP
 | | Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(but-3-en-1-yl)thiazole-4-carboxylic acid | | 分子名称: | 2-azanyl-5-but-3-enyl-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION | | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | | 登録日 | 2023-01-05 | | 公開日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | 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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8HXO
 | | Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-isobutylthiazole-4-carboxylic acid | | 分子名称: | 2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, GLYCEROL, ... | | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | | 登録日 | 2023-01-05 | | 公開日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.902 Å) | | 主引用文献 | 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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