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6DD0
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BU of 6dd0 by Molmil
Crystal structure of VIM-2 complexed with compound 8
Descriptor: ACETATE ION, Beta-lactamase class B VIM-2, ZINC ION, ...
Authors:Pemberton, O.A, Chen, Y.
Deposit date:2018-05-08
Release date:2019-05-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
4EFZ
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BU of 4efz by Molmil
Crystal Structure of a hypothetical metallo-beta-lactamase from Burkholderia pseudomallei
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ...
Authors:SSGCID, Seattle Structural Genomics Center for Infectious Disease, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2012-03-30
Release date:2012-05-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal Structure of a hypothetical metallo-beta-lactamase from Burkholderia pseudomallei
TO BE PUBLISHED
4C1F
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BU of 4c1f by Molmil
Crystal structure of the metallo-beta-lactamase IMP-1 with L-captopril
Descriptor: BETA-LACTAMASE IMP-1, L-CAPTOPRIL, SULFATE ION, ...
Authors:Zollman, D, Brem, J, McDonough, M.A, van Berkel, S.S, Schofield, C.J.
Deposit date:2013-08-12
Release date:2014-08-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
Antimicrob. Agents Chemother., 60, 2015
4C1H
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BU of 4c1h by Molmil
Crystal structure of the metallo-beta-lactamase BCII with L-captopril
Descriptor: BETA-LACTAMASE 2, GLYCEROL, L-CAPTOPRIL, ...
Authors:Zollman, D, Brem, J, McDonough, M.A, van Berkel, S.S, Schofield, C.J.
Deposit date:2013-08-12
Release date:2014-08-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
Antimicrob. Agents Chemother., 60, 2015
4CHL
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BU of 4chl by Molmil
Human Ethylmalonic Encephalopathy Protein 1 (hETHE1)
Descriptor: FE (III) ION, PERSULFIDE DIOXYGENASE ETHE1, MITOCHONDRIAL
Authors:Pettinati, I, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2013-12-03
Release date:2014-12-17
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Crystal structure of human persulfide dioxygenase: structural basis of ethylmalonic encephalopathy.
Hum. Mol. Genet., 24, 2015
4EYB
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BU of 4eyb by Molmil
Crystal structure of NDM-1 bound to hydrolyzed oxacillin
Descriptor: (2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo xylic acid, Beta-lactamase NDM-1, ZINC ION
Authors:Strynadka, N.C.J, King, D.T.
Deposit date:2012-05-01
Release date:2012-08-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:New Delhi Metallo-Beta-Lactamase: Structural Insights into Beta-Lactam Recognition and Inhibition
J.Am.Chem.Soc., 134, 2012
4EY2
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BU of 4ey2 by Molmil
Crystal structure of NDM-1 bound to hydrolyzed methicillin
Descriptor: (2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase NDM-1, ZINC ION
Authors:Strynadka, N.C.J, King, D.T.
Deposit date:2012-05-01
Release date:2012-08-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:New Delhi Metallo-Beta-Lactamase: Structural Insights into Beta-Lactam Recognition and Inhibition
J.Am.Chem.Soc., 134, 2012
4EYF
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BU of 4eyf by Molmil
Crystal structure of NDM-1 bound to hydrolyzed benzylpenicillin
Descriptor: (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase NDM-1, ZINC ION
Authors:Strynadka, N.C.J, King, D.T.
Deposit date:2012-05-01
Release date:2012-08-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:New Delhi Metallo-Beta-Lactamase: Structural Insights into Beta-Lactam Recognition and Inhibition
J.Am.Chem.Soc., 134, 2012
5MMD
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BU of 5mmd by Molmil
TMB-1. Structural insights into TMB-1 and the role of residue 119 and 228 in substrate and inhibitor binding
Descriptor: CHLORIDE ION, Metallo-beta-lactamase 1, ZINC ION
Authors:Skagseth, S, Christopeit, T, Akhter, S, Bayer, A, Samuelsen, O, Leiros, H.-K.S.
Deposit date:2016-12-09
Release date:2017-03-29
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural Insights into TMB-1 and the Role of Residues 119 and 228 in Substrate and Inhibitor Binding.
Antimicrob. Agents Chemother., 61, 2017
6RMF
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BU of 6rmf by Molmil
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
6RPN
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BU of 6rpn by Molmil
Structure of metallo beta lactamase VIM-2 with cyclic boronate APC308.
Descriptor: (3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid, (3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid, Beta-lactamase VIM-2, ...
Authors:Parkova, A, Lucic, A, Brem, J, McDonough, M.A, Langley, G.W, Schofield, C.J.
Deposit date:2019-05-14
Release date:2020-03-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.409 Å)
Cite:Broad Spectrum beta-Lactamase Inhibition by a Thioether Substituted Bicyclic Boronate.
Acs Infect Dis., 6, 2020
5MM9
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BU of 5mm9 by Molmil
VIM-2_2b. Metallo-beta-Lactamase Inhibitors by Bioisosteric Replacement: Preparation, Activity and Binding
Descriptor: (2~{R})-2-diethoxyphosphoryl-5-phenyl-pentane-1-thiol, MAGNESIUM ION, Metallo-beta-lactamase VIM-17, ...
Authors:Skagseth, S, Akhter, S, Paulsen, M.H, Samuelsen, O, Muhammad, Z, Leiros, H.-K.S, Bayer, A.
Deposit date:2016-12-08
Release date:2017-03-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Metallo-beta-lactamase inhibitors by bioisosteric replacement: Preparation, activity and binding.
Eur J Med Chem, 135, 2017
5MXQ
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BU of 5mxq by Molmil
Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-90 Inhibitor
Descriptor: 3-(phenylsulfonylamino)pyridine-2-carboxylic acid, ACETATE ION, Beta-lactamase VIM-2, ...
Authors:Docquier, J.D, De Luca, F, Benvenuti, M, Di Pisa, F, Pozzi, C, Mangani, S.
Deposit date:2017-01-24
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:SAR Studies Leading to the Identification of a Novel Series of Metallo-beta-lactamase Inhibitors for the Treatment of Carbapenem-Resistant Enterobacteriaceae Infections That Display Efficacy in an Animal Infection Model.
Acs Infect Dis., 5, 2019
5MXR
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BU of 5mxr by Molmil
Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-330 Inhibitor
Descriptor: 5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid, ACETATE ION, Beta-lactamase VIM-2, ...
Authors:Docquier, J.D, De Luca, F, Benvenuti, M, Di Pisa, F, Pozzi, C, Mangani, S.
Deposit date:2017-01-24
Release date:2018-03-14
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:SAR Studies Leading to the Identification of a Novel Series of Metallo-beta-lactamase Inhibitors for the Treatment of Carbapenem-Resistant Enterobacteriaceae Infections That Display Efficacy in an Animal Infection Model.
Acs Infect Dis., 5, 2019
5N5H
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BU of 5n5h by Molmil
Crystal structure of metallo-beta-lactamase VIM-1 in complex with ML302F inhibitor
Descriptor: (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, Beta-lactamase VIM-1, ZINC ION
Authors:Salimraj, R, Hinchliffe, P, Spencer, J.
Deposit date:2017-02-14
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Crystal structures of VIM-1 complexes explain active site heterogeneity in VIM-class metallo-beta-lactamases.
FEBS J., 286, 2019
5N5I
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BU of 5n5i by Molmil
Crystal Structure of VIM-1 metallo-beta-lactamase in complex with hydrolysed meropenem
Descriptor: (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoy l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, Beta-lactamase VIM-1, ZINC ION
Authors:Salimraj, R, Hinchliffe, P, Spencer, J.
Deposit date:2017-02-14
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structures of VIM-1 complexes explain active site heterogeneity in VIM-class metallo-beta-lactamases.
FEBS J., 286, 2019
5N0H
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BU of 5n0h by Molmil
Crystal structure of NDM-1 in complex with hydrolyzed meropenem - new refinement
Descriptor: (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid, GLYCEROL, Metallo-beta-lactamase type 2, ...
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 (1.9 Å)
Cite:A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
5N5G
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BU of 5n5g by Molmil
Crystal structure of di-zinc metallo-beta-lactamase VIM-1
Descriptor: BICINE, Beta-lactamase VIM-1, ZINC ION
Authors:Salimraj, R, Hinchliffe, P, Spencer, J.
Deposit date:2017-02-14
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.292 Å)
Cite:Crystal structures of VIM-1 complexes explain active site heterogeneity in VIM-class metallo-beta-lactamases.
FEBS J., 286, 2019
5N4T
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BU of 5n4t by Molmil
VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-L-tryptophan (Compound 4)
Descriptor: (2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid, BENZOIC ACID, Beta-lactamase VIM-2, ...
Authors:Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2017-02-11
Release date:2017-05-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
6SP7
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BU of 6sp7 by Molmil
Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with Taniborbactam (VNRX-5133)
Descriptor: (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, ACETATE ION, Metallo-beta-lactamase VIM-2, ...
Authors:Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S.
Deposit date:2019-08-31
Release date:2020-01-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Taniborbactam (VNRX-5133): A Broad-Spectrum Serine- and Metallo-beta-lactamase Inhibitor for Carbapenem-Resistant Bacterial Infections.
J.Med.Chem., 63, 2020
5NJW
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BU of 5njw by Molmil
Crystal Structure of BJP-1 metallo beta-lactamase in complex with boric acid
Descriptor: 1,2-ETHANEDIOL, BORIC ACID, Blr6230 protein, ...
Authors:Pozzi, C, Di Pisa, F, Benvenuti, M, Mangani, S.
Deposit date:2017-03-29
Release date:2017-09-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Boric acid and acetate anion binding to subclass B3 metallo-Beta-lactamase BJP-1 provides clues for mechanism of action and inhibitor design
Inorg.Chim.Acta., 2017
5NI0
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BU of 5ni0 by Molmil
VIM-2_10c. Metallo-beta-Lactamase Inhibitors by Bioisosteric Replacement: Preparation, Activity and Binding
Descriptor: Beta-lactamase class B VIM-2, ZINC ION, [(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid
Authors:Skagseth, S, Akhter, S, Paulsen, M.H, Samuelsen, O, Muhammad, Z, Leiros, H.-K.S, Bayer, A.
Deposit date:2017-03-22
Release date:2017-04-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.673 Å)
Cite:Metallo-beta-lactamase inhibitors by bioisosteric replacement: Preparation, activity and binding.
Eur J Med Chem, 135, 2017
5NGG
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BU of 5ngg by Molmil
Crystal structure of the subclass B3 metallo-beta-lactamase BJP-1 in complex with acetate anion
Descriptor: ACETATE ION, Blr6230 protein, ZINC ION
Authors:Pozzi, C, Di Pisa, F, Benvenuti, M, Mangani, S.
Deposit date:2017-03-17
Release date:2017-09-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Boric acid and acetate anion binding to subclass B3 metallo-Beta-lactamase BJP-1 provides clues for mechanism of action and inhibitor design
Inorg.Chim.Acta., 2017
5NBK
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BU of 5nbk by Molmil
NDM-1 metallo-beta-lactamase: a parsimonious interpretation of the diffraction data
Descriptor: CHLORIDE ION, HEXAETHYLENE GLYCOL, Metallo-beta-lactamase type 2, ...
Authors:Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A.
Deposit date:2017-03-02
Release date:2018-10-03
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
5NDB
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BU of 5ndb by Molmil
Crystal structure of metallo-beta-lactamase SPM-1 complexed with cyclobutanone inhibitor
Descriptor: (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-lactamase IMP-1, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2017-03-08
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Cyclobutanone Mimics of Intermediates in Metallo-beta-Lactamase Catalysis.
Chemistry, 24, 2018

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