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5IQK
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BU of 5iqk by Molmil
Rm3 metallo-beta-lactamase
Descriptor: ZINC ION, beta-lactamase Rm3
Authors:Salimraj, R, Spencer, J.
Deposit date:2016-03-10
Release date:2016-03-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural and Biochemical Characterization of Rm3, a Subclass B3 Metallo-beta-Lactamase Identified from a Functional Metagenomic Study.
Antimicrob.Agents Chemother., 60, 2016
5B3R
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BU of 5b3r by Molmil
Crystal structure of metallo-beta-lactamase IMP-18 from Pseudomonas aeruginosa
Descriptor: CITRIC ACID, IMP-18, ZINC ION
Authors:Shimizu-Ibuka, A, Ishii, Y.
Deposit date:2016-03-10
Release date:2017-02-15
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural and Mutagenic Analysis of Metallo-beta-Lactamase IMP-18
Antimicrob. Agents Chemother., 60, 2016
5JMX
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Crystal Structure of BcII metallo-beta-lactamase in complex with DZ-305
Descriptor: (2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid, GLYCEROL, Metallo-beta-lactamase type 2, ...
Authors:Stepanovs, D, McDonough, M.A, Schofield, C.J, Zhang, D, Brem, J.
Deposit date:2016-04-29
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Bioorg. Med. Chem., 26, 2018
5JQJ
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BU of 5jqj by Molmil
Directed evolutionary changes in MBL super family - NDM-1 Round 10 crystal-1
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Metallo-beta-lactamase type 2, ...
Authors:Hong, N.-S, Jackson, C.J, Carr, P.D.
Deposit date:2016-05-05
Release date:2017-05-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Enzyme evolvability is contingent on the initial sequence background
To Be Published
5K0W
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BU of 5k0w by Molmil
Crystal structure of the metallo-beta-lactamase GOB-18 from Elizabethkingia meningoseptica
Descriptor: CHLORIDE ION, Class B carbapenemase GOB-18, GLYCEROL, ...
Authors:Buschiazzo, A, Larrieux, N, Vila, A.J, Lisa, M.N, Moran-Barrio, J.
Deposit date:2016-05-17
Release date:2016-08-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Crystal Structure of the Metallo-beta-Lactamase GOB in the Periplasmic Dizinc Form Reveals an Unusual Metal Site.
Antimicrob.Agents Chemother., 60, 2016
5K4M
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BU of 5k4m by Molmil
Directed evolutionary changes in MBL super family - NDM-1 Round 10 crystal-3
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Metallo-beta-lactamase type 2, ...
Authors:Hong, N.-S, Jackson, C.J, Carr, P.D.
Deposit date:2016-05-20
Release date:2017-04-26
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Enzyme evolvability is contingent on the initial sequence background
To Be Published
5K48
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BU of 5k48 by Molmil
VIM-2 Metallo Beta Lactamase in complex with 3-(mercaptomethyl)-[1,1'-biphenyl]-4-carboxylic acid
Descriptor: 4-phenyl-2-(sulfanylmethyl)benzoic acid, Beta-lactamase VIM-2, FORMIC ACID, ...
Authors:Zollman, D, McDonough, M, Brem, J, Schofield, C.
Deposit date:2016-05-20
Release date:2017-06-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.744 Å)
Cite:In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-beta-lactamase Inhibitors.
J. Med. Chem., 61, 2018
5LCA
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BU of 5lca by Molmil
VIM-2 metallo-beta-lactamase in complex with 3-oxo-2-(3-(trifluoromethyl)phenyl)isoindoline-4-carboxylic acid (compound 17)
Descriptor: 3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid, GLYCEROL, Metallo-beta-lactamase VIM-2, ...
Authors:Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2016-06-20
Release date:2017-02-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
5LCH
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VIM-2 metallo-beta-lactamase in complex with (S)-1-allyl-2-(3-methoxyphenyl)-3-oxoisoindoline-4-carboxylic acid (compound 42)
Descriptor: (1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid, Metallo-beta-lactamase VIM-2, ZINC ION
Authors:Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2016-06-21
Release date:2017-02-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
5LCF
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BU of 5lcf by Molmil
VIM-2 metallo-beta-lactamase in complex with 3-oxo-2-phenylisoindoline-4-carboxylic acid (compound 30)
Descriptor: 3-oxidanylidene-2-phenyl-1~{H}-isoindole-4-carboxylic acid, GLYCEROL, MAGNESIUM ION, ...
Authors:Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2016-06-21
Release date:2017-02-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
5LE1
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BU of 5le1 by Molmil
VIM-2 metallo-beta-lactamase in complex with 2-(2-chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid (compound 16)
Descriptor: 2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid, FORMIC ACID, GLYCEROL, ...
Authors:Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2016-06-29
Release date:2017-02-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
5LM6
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BU of 5lm6 by Molmil
VIM-2 metallo-beta-lactamase in complex with 2-(3-fluoro-4-hydroxyphenyl)-3-oxoisoindoline-4-carboxylic acid (compound 35)
Descriptor: 2-(3-fluoranyl-4-oxidanyl-phenyl)-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid, FORMIC ACID, Metallo-beta-lactamase VIM-2, ...
Authors:Li, G.-B, Brem, J, Someya, H, McDonough, M.A, Schofield, C.J.
Deposit date:2016-07-29
Release date:2017-02-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
5LS3
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BU of 5ls3 by Molmil
Crystal structure of metallo-beta-lactamase SPM-1 with Y58C mutation
Descriptor: Beta-lactamase IMP-1, ZINC ION
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2016-08-22
Release date:2017-03-15
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.754 Å)
Cite:(19) F-NMR Reveals the Role of Mobile Loops in Product and Inhibitor Binding by the Sao Paulo Metallo-beta-Lactamase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LSC
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BU of 5lsc by Molmil
The structure of the metallo-beta-lactamase VIM-2 in complex with a triazolylthioacetamide inhibitor
Descriptor: 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-4~{H}-1,2,4-triazol-3-yl]benzoic acid, CHLORIDE ION, Metallo-beta-lactamase VIM-2-like protein, ...
Authors:Christopeit, T, Yang, K.-W, Yang, S.-K, Leiros, H.-K.S.
Deposit date:2016-08-25
Release date:2016-11-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.497 Å)
Cite:The structure of the metallo-beta-lactamase VIM-2 in complex with a triazolylthioacetamide inhibitor.
Acta Crystallogr F Struct Biol Commun, 72, 2016
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
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
5U8O
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BU of 5u8o by Molmil
Crystal Structure of Beta-lactamase domain protein, from Burkholderia multivorans
Descriptor: CALCIUM ION, CHLORIDE ION, UNKNOWN ATOM OR ION, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2016-12-14
Release date:2017-01-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of Beta-lactamase domain protein, from Burkholderia multivorans
to be published
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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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
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
5N0I
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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
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
5N4S
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BU of 5n4s by Molmil
VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-D-tryptophan (Compound 3)
Descriptor: (2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid, Beta-lactamase VIM-2, FORMIC ACID, ...
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 (1.2 Å)
Cite:Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
5N55
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mono-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan (Compound 2)
Descriptor: (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan, Class B metallo-beta-lactamase, ZINC ION
Authors:Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2017-02-13
Release date:2017-05-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
5N58
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BU of 5n58 by Molmil
di-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-D-tryptophan (Compound 1)
Descriptor: (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid, Class B metallo-beta-lactamase, GLYCEROL, ...
Authors:Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2017-02-13
Release date:2017-05-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.957 Å)
Cite:Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017

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