7CHV
 
 | | Metallo-Beta-Lactamase VIM-2 in complex with 1-benzyl-1H-imidazole-2-carboxylic acid | | Descriptor: | 1-(phenylmethyl)imidazole-2-carboxylic acid, Beta-lactamase class B VIM-2, FORMIC ACID, ... | | Authors: | Yan, Y.-H, Li, G.-B. | | Deposit date: | 2020-07-06 | | Release date: | 2021-07-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-beta-lactamases and indoleamine/tryptophan 2,3-dioxygenases.
Acta Pharm Sin B, 11, 2021
|
|
6ZGM
 | | Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with the thiazolecarboxylate inhibitor ANT2681 | | Descriptor: | 5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | Authors: | Docquier, J.D, Pozzi, C, Marcoccia, F, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2020-06-19 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | ANT2681: SAR Studies Leading to the Identification of a Metallo-beta-lactamase Inhibitor with Potential for Clinical Use in Combination with Meropenem for the Treatment of Infections Caused by NDM-ProducingEnterobacteriaceae.
Acs Infect Dis., 6, 2020
|
|
6XFR
 | |
6XCI
 | | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-3D | | Descriptor: | ACETATE ION, BlaNDM-4_1_JQ348841, CADMIUM ION, ... | | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | | Deposit date: | 2020-06-08 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
6XBF
 | | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1G | | Descriptor: | BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1G | | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
6XBE
 | | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1F | | Descriptor: | BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1F | | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
6YRP
 | | Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with JMV-4690 (Cpd 31) | | Descriptor: | 1,2-ETHANEDIOL, 2-[[[3-(5-methoxy-2-oxidanyl-phenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]amino]methyl]benzoic acid, ACETATE ION, ... | | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2020-04-20 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-beta-lactamase inhibitors.
Eur.J.Med.Chem., 208, 2020
|
|
6Y6J
 | | VIM-2 in Complex with Biapenem Imine and Enamine Hydrolysis Products | | Descriptor: | Biapenem Enamine hydrolysis product, Biapenem Imine hydrolysis product, CHLORIDE ION, ... | | Authors: | Lucic, A, Schofield, C.J, Brem, J, McDonough, M.A. | | Deposit date: | 2020-02-26 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure of metallo-beta-lactamase VIM-2 in complex with the imine and enamine form of hydrolysed Biapenem
To Be Published
|
|
6TWT
 | | Crystal structure of N-terminally truncated NDM-1 metallo-beta-lactamase | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Imiolczyk, B, Czyrko-Horczak, J, Brzezinski, K, Jaskolski, M. | | Deposit date: | 2020-01-13 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Flexible loops of New Delhi metallo-beta-lactamase modulate its activity towards different substrates.
Int.J.Biol.Macromol., 158, 2020
|
|
6TTC
 | | Haddock model of NDM-1/myricetin complex | | Descriptor: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, Metallo beta lactamase NDM-1, ZINC ION | | Authors: | Riviere, G, Oueslati, S, Gayral, M, Crechet, J.B, Nhiri, N, Jacquet, E, Cintrat, J.C, Giraud, F, van Heijenoort, C, Lescop, E, Pethe, S, Iorga, B.I, Naas, T, Guittet, E, Morellet, N. | | Deposit date: | 2019-12-26 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR Characterization of the Influence of Zinc(II) Ions on the Structural and Dynamic Behavior of the New Delhi Metallo-beta-Lactamase-1 and on the Binding with Flavonols as Inhibitors.
Acs Omega, 5, 2020
|
|
6TTA
 | | Haddock model of NDM-1/quercetin complex | | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, Metallo beta lactamase NDM-1, ZINC ION | | Authors: | Riviere, G, Oueslati, S, Gayral, M, Crechet, J.B, Nhiri, N, Jacquet, E, Cintrat, J.C, Giraud, F, van Heijenoort, C, Lescop, E, Pethe, S, Iorga, B.I, Naas, T, Guittet, E, Morellet, N. | | Deposit date: | 2019-12-26 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR Characterization of the Influence of Zinc(II) Ions on the Structural and Dynamic Behavior of the New Delhi Metallo-beta-Lactamase-1 and on the Binding with Flavonols as Inhibitors.
Acs Omega, 5, 2020
|
|
6TT8
 | | Haddock model of NDM-1/morin complex | | Descriptor: | 2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one, Metallo beta lactamase NDM-1, ZINC ION | | Authors: | Riviere, G, Oueslati, S, Gayral, M, Crechet, J.B, Nhiri, N, Jacquet, E, Cintrat, J.C, Giraud, F, van Heijenoort, C, Lescop, E, Pethe, S, Iorga, B.I, Naas, T, Guittet, E, Morellet, N. | | Deposit date: | 2019-12-25 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR Characterization of the Influence of Zinc(II) Ions on the Structural and Dynamic Behavior of the New Delhi Metallo-beta-Lactamase-1 and on the Binding with Flavonols as Inhibitors.
Acs Omega, 5, 2020
|
|
6LJ1
 | |
6LJ2
 | | Crystal structure of NDM-1 in complex with heterodimer of D-captopril derivative wss02127 stereoisomer | | Descriptor: | (1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid, (1S)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid, HYDROXIDE ION, ... | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
|
|
6LJ5
 | | Crystal structure of NDM-1 in complex with D-captopril derivative wss04145 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxylic acid, Metallo-beta-lactamase type 2, ... | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
|
|
6LJ0
 | | Crystal structure of NDM-1 in complex with D-captopril derivative wss02122 | | Descriptor: | (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
|
|
6LJ4
 | | Crystal structure of NDM-1 in complex with D-captopril derivative wss04146 | | Descriptor: | (3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
|
|
6LJ6
 | |
6LJ8
 | | Crystal structure of NDM-1 in complex with D-captopril derivative wss04134 | | Descriptor: | 1,2-ETHANEDIOL, 2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanoic acid, Metallo-beta-lactamase type 2, ... | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
|
|
6LIZ
 | |
6LJ7
 | |
6LIP
 | | Crystal structure of NDM-1 in complex with D-captopril derivative wss0218 | | Descriptor: | (2R)-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-12 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
|
|
6LHE
 | | Crystal Structure of Gold-bound NDM-1 | | Descriptor: | GOLD ION, Metallo-beta-lactamase type 2, SULFATE ION | | Authors: | Wang, H, Sun, H, Wang, M. | | Deposit date: | 2019-12-07 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.206 Å) | | Cite: | Resensitizing carbapenem- and colistin-resistant bacteria to antibiotics using auranofin.
Nat Commun, 11, 2020
|
|
6V70
 | | Crystal Structure of Metallo Beta Lactamase from Hirschia baltica with Cadmium in the Active Site | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CADMIUM ION, ... | | Authors: | Maltseva, N, Kim, Y, Clancy, S, Endres, M, Mulligan, R, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-12-06 | | Release date: | 2019-12-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of Metallo Beta Lactamase from Hirschia baltica.
To Be Published
|
|
6V72
 | | Crystal Structure of Metallo Beta Lactamase from Erythrobacter litoralis | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase II, CALCIUM ION, ... | | Authors: | Maltseva, N, Kim, Y, Clancy, S, Endres, M, Mulligan, R, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-12-06 | | Release date: | 2019-12-25 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structure of Metallo Beta Lactamase from Erythrobacter litoralis
To Be Published
|
|
