8SK2
 
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4RL0
 | | Structural and mechanistic insights into NDM-1 catalyzed hydrolysis of cephalosporins | | Descriptor: | (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase NDM-1, ZINC ION | | Authors: | Feng, H, Ding, J, Zhu, D, Liu, X, Xu, X, Zhang, Y, Zang, S, Wang, D.-C, Liu, W. | | Deposit date: | 2014-10-14 | | Release date: | 2014-11-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural and Mechanistic Insights into NDM-1 Catalyzed Hydrolysis of Cephalosporins.
J.Am.Chem.Soc., 136, 2014
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4RAW
 | | Crystal Structure of New Delhi Metallo-beta-Lactamase-1 Mutant M67V Complexed 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, 1,2-ETHANEDIOL, Beta-lactamase NDM-1, ... | | Authors: | Kim, Y, Tesar, C, Jedrzejczak, R, Babnigg, G, Sacchettini, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors (MTBI) | | Deposit date: | 2014-09-11 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.302 Å) | | Cite: | Crystal Structure of New Delhi Metallo-beta-Lactamase-1 Mutant M67V Complexed with Hydrolyzed Ampicillin
To be Published
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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
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4GYQ
 | | Crystal Structure of New Delhi Metallo-beta-Lactamase-1 D223A mutant from Klebsiella pneumoniae | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase NDM-1, MAGNESIUM ION | | Authors: | Kim, Y, Tesar, C, Jedrzejczak, R, Babnigg, J, Binkowski, T.A, Mire, J, Sacchettini, J, Joachimiak, A, MCSG, Midwest Center for Structural Genomics (MCSG), Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors (MTBI) | | Deposit date: | 2012-09-05 | | Release date: | 2012-09-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.351 Å) | | Cite: | Crystal Structure of New Delhi Metallo-beta-Lactamase-1 D223A mutant from Klebsiella pneumoniae
To be Published, 2012
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6IBS
 | | Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 6 | | Descriptor: | CALCIUM ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2018-11-30 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6NY7
 | | Crystal Structure of NDM-1 D199N with Compound 16 | | Descriptor: | Carbapenem Hydrolyzing Class B Metallo beta lactamase NDM-1, ZINC ION, [(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2019-02-11 | | Release date: | 2019-09-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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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
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8HY6
 | | Crystal structure of B1 NDM-1 MBL in complex with 2-amino-5-phenethylthiazole-4-carboxylic acid | | Descriptor: | 2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | | Authors: | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | | Deposit date: | 2023-01-05 | | Release date: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.4 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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6IBV
 | | Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd 1 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Celenza, G, Venturelli, A, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2018-11-30 | | Release date: | 2019-05-15 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6ZYP
 | | Structure of NDM-1 with 2-Mercaptomethyl-thiazolidine L-anti-1b | | Descriptor: | (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Metallo-beta-lactamase type 2, SULFATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2020-08-02 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases.
Chem Sci, 12, 2021
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6D1D
 | | Crystal structure of NDM-1 complexed with compound 6 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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5WIG
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5N0I
 | | Crystal structure of NDM-1 in complex with beta-mercaptoethanol - new refinement | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A, King, D.T, Strynadka, N.C.J. | | Deposit date: | 2017-02-03 | | Release date: | 2017-04-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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4EXY
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4RAM
 | | Crystal Structure of New Delhi Metallo-beta-Lactamase-1 Mutant M67V Complexed with Hydrolyzed Penicillin G | | Descriptor: | Beta-lactamase NDM-1, CHLORIDE ION, OPEN FORM - PENICILLIN G, ... | | Authors: | Kim, Y, Tesar, C, Jedrzejczak, R, Babnigg, G, Sacchettini, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors (MTBI) | | Deposit date: | 2014-09-10 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.495 Å) | | Cite: | Crystal Structure of New Delhi Metallo-beta-Lactamase-1 Mutant M67V Complexed with Hydrolyzed Penicillin G
To be Published
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4H0D
 | | New Delhi Metallo-beta-Lactamase-1 Complexed with Mn from Klebsiella pneumoniae | | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase NDM-1, ... | | Authors: | Kim, Y, Tesar, C, Jedrzejczak, R, Babnigg, J, Binkowski, T.A, Mire, J, Sacchettini, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors (MTBI) | | Deposit date: | 2012-09-07 | | Release date: | 2012-09-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.498 Å) | | Cite: | New Delhi Metallo-beta-Lactamase-1 Complexed with Mn from Klebsiella pneumoniae
To be Published
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4HL1
 | | Crystal Structure of New Delhi Metallo-beta-Lactamase-1, Complexed with Cd and Ampicillin | | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase NDM-1, CADMIUM ION, ... | | Authors: | Kim, Y, Tesar, C, Jedrzejczak, R, Babnigg, J, Mire, J, Sacchettini, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors (MTBI) | | Deposit date: | 2012-10-15 | | Release date: | 2012-12-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structure of New Delhi Metallo-beta-Lactamase-1, Complexed with Cd and Ampicillin
To be Published
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6Q30
 | | Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 5 | | Descriptor: | (7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide, CALCIUM ION, Metallo-beta-lactamase type 2, ... | | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Celenza, G, Venturelli, A, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2018-12-03 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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5ZGQ
 | | Crystal structure of NDM-1 at pH7.5 (Tris-HCl, (NH4)2SO4) 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, HYDROXIDE ION, Metallo-beta-lactamase type 2, ... | | Authors: | Zhang, H, Hao, Q. | | Deposit date: | 2018-03-10 | | Release date: | 2018-08-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Active-Site Conformational Fluctuations Promote the Enzymatic Activity of NDM-1.
Antimicrob. Agents Chemother., 62, 2018
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6RMF
 | | Crystal structure of NDM-1 with VNRX-5133 | | Descriptor: | (10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide, (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, Metallo-beta-lactamase type 2, ... | | Authors: | Hinchliffe, P, Spencer, J, Brem, J, Schofield, C.J. | | Deposit date: | 2019-05-06 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases.
J.Med.Chem., 62, 2019
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5XP9
 | | Crystal structure of Bismuth bound NDM-1 | | Descriptor: | Bismuth(III) ION, GLYCEROL, Metallo-beta-lactamase type 2 | | Authors: | Zhang, H, Ma, G, Lai, T.P, Sun, H. | | Deposit date: | 2017-06-01 | | Release date: | 2018-03-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Bismuth antimicrobial drugs serve as broad-spectrum metallo-beta-lactamase inhibitors
Nat Commun, 9, 2018
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5ZGU
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8R5T
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6MGY
 | | Crystal Structure of the New Deli Metallo Beta Lactamase Variant 5 from Klebsiella pneumoniae | | Descriptor: | GLYCEROL, Metallo-beta-lactamase NDM-5, POTASSIUM ION, ... | | Authors: | Kim, Y, Tesar, C, Jedrzejczak, R, Babnigg, G, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-09-16 | | Release date: | 2018-10-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of the New Deli Metallo Beta Lactamase Variant 5 from Klebsiella pneumoniae
To Be Published
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