7OVH
| Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 14 (JMV-6931) | Descriptor: | ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, UNKNOWN LIGAND, ... | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Sannio, F, Marcoccia, F, Docquier, J.D, Pozzi, C, Mangani, S. | Deposit date: | 2021-06-14 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 1,2,4-Triazole-3-thione compounds with a 4-ethyl alkyl/aryl sulfide substituent are broad-spectrum metallo-beta-lactamase inhibitors with re-sensitization activity. Eur.J.Med.Chem., 226, 2021
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7OVE
| Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 10 (JMV-7210) | Descriptor: | ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, UNKNOWN LIGAND, ... | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Sannio, F, Mangani, S, Docquier, J.D, Pozzi, C, Marcoccia, F. | Deposit date: | 2021-06-14 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | 1,2,4-Triazole-3-thione compounds with a 4-ethyl alkyl/aryl sulfide substituent are broad-spectrum metallo-beta-lactamase inhibitors with re-sensitization activity. Eur.J.Med.Chem., 226, 2021
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7OVF
| Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 8 (JMV-7207) | Descriptor: | 4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Sannio, F, Marcoccia, F, Docquier, J.D, Pozzi, C, Mangani, S. | Deposit date: | 2021-06-14 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 1,2,4-Triazole-3-thione compounds with a 4-ethyl alkyl/aryl sulfide substituent are broad-spectrum metallo-beta-lactamase inhibitors with re-sensitization activity. Eur.J.Med.Chem., 226, 2021
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4F6Z
| Mutagenesis of zinc ligand residue Cys221 reveals plasticity in the IMP-1 metallo-b-lactamase active site | Descriptor: | Beta-lactamase, CITRATE ANION, ZINC ION | Authors: | Horton, L.B, Shanker, S, Sankaran, B, Mikulski, R, Brown, N.G, Phillips, K, Lykissa, E, Prasad, B.V.V, Palzkill, T.G. | Deposit date: | 2012-05-15 | Release date: | 2013-03-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mutagenesis of zinc ligand residue Cys221 reveals plasticity in the IMP-1 metallo-beta-lactamase active site Antimicrob.Agents Chemother., 56, 2012
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4KEQ
| Crystal structure of 4-pyridoxolactonase, 5-pyridoxolactone bound | Descriptor: | 1,2-ETHANEDIOL, 4-pyridoxolactonase, 7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one, ... | Authors: | Kobayashi, J, Yoshikane, Y, Baba, S, Mizutani, K, Takahashi, N, Mikami, B, Yagi, T. | Deposit date: | 2013-04-26 | Release date: | 2014-04-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.279 Å) | Cite: | Structure of 4-pyridoxolactonase from Mesorhizobium loti. Acta Crystallogr.,Sect.F, 70, 2014
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4LE6
| Crystal structure of the phosphotriesterase OPHC2 from Pseudomonas pseudoalcaligenes | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Organophosphorus hydrolase, ... | Authors: | Gotthard, G, Hiblot, J, Chabriere, E, Elias, M. | Deposit date: | 2013-06-25 | Release date: | 2013-11-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural and Enzymatic Characterization of the Phosphotriesterase OPHC2 from Pseudomonas pseudoalcaligenes. Plos One, 8, 2013
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7PP0
| Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038) | Descriptor: | 2-[2-[3-[3-(2-morpholin-4-ylethoxy)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Corsica, G, Chelini, G, De Luca, F, Docquier, J.D, Pozzi, C, Mangani, S. | Deposit date: | 2021-09-10 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | 1,2,4-Triazole-3-Thione Analogues with a 2-Ethylbenzoic Acid at Position 4 as VIM-type Metallo-beta-Lactamase Inhibitors. Chemmedchem, 17, 2022
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4J5F
| Crystal Structure of B. thuringiensis AiiA mutant F107W | Descriptor: | GLYCEROL, N-acyl homoserine lactonase, ZINC ION | Authors: | Liu, C.F, Liu, D, Momb, J, Thomas, P.W, Lajoie, A, Petsko, G.A, Fast, W, Ringe, D. | Deposit date: | 2013-02-08 | Release date: | 2013-06-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | A phenylalanine clamp controls substrate specificity in the quorum-quenching metallo-gamma-lactonase from Bacillus thuringiensis. Biochemistry, 52, 2013
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4KEP
| Crystal structure of 4-pyridoxolactonase, wild-type | Descriptor: | 1,2-ETHANEDIOL, 4-pyridoxolactonase, ACETATE ION, ... | Authors: | Kobayashi, J, Yoshikane, Y, Baba, S, Mizutani, K, Takahashi, N, Mikami, B, Yagi, T. | Deposit date: | 2013-04-26 | Release date: | 2014-04-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure of 4-pyridoxolactonase from Mesorhizobium loti. Acta Crystallogr.,Sect.F, 70, 2014
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4J5H
| Crystal Structure of B. thuringiensis AiiA mutant F107W with N-decanoyl-L-homoserine bound at the active site | Descriptor: | GLYCEROL, N-acyl homoserine lactonase, N-decanoyl-L-homoserine, ... | Authors: | Liu, C.F, Liu, D, Momb, J, Thomas, P.W, Lajoie, A, Petsko, G.A, Fast, W, Ringe, D. | Deposit date: | 2013-02-08 | Release date: | 2013-06-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | A phenylalanine clamp controls substrate specificity in the quorum-quenching metallo-gamma-lactonase from Bacillus thuringiensis. Biochemistry, 52, 2013
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8HYD
| Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(2-(thiophen-2-yl)ethyl)thiazole-4-carboxylic acid | Descriptor: | 2-azanyl-5-(2-thiophen-2-ylethyl)-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: | 2023-01-06 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.71 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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8I52
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8HYB
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8I8F
| Crystal structure of NDM-1 at pH5.5 (Succinate) in complex with hydrolyzed compound 1 | Descriptor: | (2R,4S)-5,5-dimethyl-2-[(1R)-1-(2-naphthalen-1-yloxyethanoylamino)-2-oxidanyl-2-oxidanylidene-ethyl]-1,3-thiazolidine-4-carboxylic acid, Metallo beta lactamase NDM-1, ZINC ION | Authors: | Shi, X, Liu, W. | Deposit date: | 2023-02-04 | Release date: | 2024-02-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.89 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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6EFJ
| Crystal structure of NDM-1 with compound 9 | Descriptor: | (2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide, Metallo-beta-lactamase type 2, ZINC ION | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-08-16 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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8SK2
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8SKO
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8SKP
| X-ray structure of the NDM-4 beta-lactamase from Klebsiella pneumonia in complex with 1-hydroxypyridine-2(1H)-thione-6-carboxylic acid | Descriptor: | 1,2-ETHANEDIOL, 1-hydroxy-6-sulfanylidene-1,6-dihydropyridine-2-carboxylic acid, Metallo-beta-lactamase type 2, ... | Authors: | Thoden, J.B, Holden, H.M. | Deposit date: | 2023-04-20 | Release date: | 2023-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Characterization of a novel inhibitor for the New Delhi metallo-beta-lactamase-4: Implications for drug design and combating bacterial drug resistance. J.Biol.Chem., 299, 2023
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6F2N
| Crystal structure of BCII Metallo-beta-lactamase in complex with KDU197 | Descriptor: | (~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid, Metallo-beta-lactamase type 2, SULFATE ION, ... | Authors: | McDonough, M.A, El-Hussein, A, Schofield, C.J, Zhang, D, Brem, J. | Deposit date: | 2017-11-24 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.149 Å) | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases. Bioorg. Med. Chem., 26, 2018
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6EX7
| Crystal structure of NDM-1 metallo-beta-lactamase in complex with Cd ions and a hydrolyzed beta-lactam ligand - new refinement | Descriptor: | 1,2-ETHANEDIOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, CADMIUM ION, ... | Authors: | Kim, Y, Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A, Tesar, C, Jedrzejczak, R, Babnigg, J, Mire, J, Sacchettini, J, Joachimiak, A. | Deposit date: | 2017-11-07 | Release date: | 2017-12-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases. Drug Resist. Updat., 40, 2018
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8JAO
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6EUM
| CRYSTAL STRUCTURE OF BCII METALLO-BETA-LACTAMASE IN COMPLEX WITH DZ-307 | Descriptor: | (~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | Authors: | Stepanovs, D, McDonough, M.A, Schofield, C.J, Zhang, D, El-Husseiny, A, Brem, J. | Deposit date: | 2017-10-30 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases. Bioorg. Med. Chem., 26, 2018
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6EW3
| Crystal structure of the metallo-beta-lactamase VIM-2 with ML302F | Descriptor: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Collins, P.M, Brem, J, McDonough, M.A, van Berkel, S.S, von Delft, F, Schofield, C.J. | Deposit date: | 2017-11-03 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases. Bioorg. Med. Chem., 26, 2018
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6EWE
| Crystal structure of BCII Metallo-beta-lactamase in complex with DZ-308 | Descriptor: | (~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | Authors: | Stepanovs, D, McDonough, M.A, Schofield, C.J, Zhang, D, El-Husseiny, A, Brem, J. | Deposit date: | 2017-11-03 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases. Bioorg. Med. Chem., 26, 2018
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8U00
| Crystal structure of metallo-beta-lactamase superfamily protein from Caulobacter vibrioides | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Kim, Y, Maltseva, N, Endres, M, Joachimiak, A, Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2023-08-28 | Release date: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure of metallo-beta-lactamase superfamily protein from Caulobacter vibrioides To Be Published
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