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5O2E
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BU of 5o2e by Molmil
Crystal structure of NDM-1 in complex with hydrolyzed cefuroxime - new refinement
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, Metallo-beta-lactamase type 2, SULFATE ION, ...
Authors:Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A.
Deposit date:2017-05-20
Release date:2018-12-26
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
6CGY
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BU of 6cgy by Molmil
Structure of the Quorum Quenching lactonase from Alicyclobacillus acidoterrestris bound to a phosphate anion
Descriptor: 1,2-ETHANEDIOL, Beta-lactamase, COBALT (II) ION, ...
Authors:Bergonzi, C, Schwab, M, Naik, T, Daude, D, Chabriere, E, Elias, M.
Deposit date:2018-02-21
Release date:2018-08-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural and Biochemical Characterization of AaL, a Quorum Quenching Lactonase with Unusual Kinetic Properties.
Sci Rep, 8, 2018
5O7N
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BU of 5o7n by Molmil
Beta-lactamase VIM-2 in complex with (2R)-1-(2-Benzyl-3-mercaptopropanoyl)piperidine-2-carboxylic acid
Descriptor: (2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase VIM-2, ...
Authors:Buettner, D, Kramer, J.S, Pogoryelov, D, Proschak, E.
Deposit date:2017-06-09
Release date:2018-06-20
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Challenges in the Development of a Thiol-Based Broad-Spectrum Inhibitor for Metallo-beta-Lactamases.
Acs Infect Dis., 4, 2018
5O2F
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BU of 5o2f by Molmil
Crystal structure of NDM-1 in complex with hydrolyzed ampicillin - new refinement
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, CHLORIDE ION, ...
Authors:Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A.
Deposit date:2017-05-20
Release date:2018-12-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
6D1A
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BU of 6d1a by Molmil
Crystal structure of NDM-1 complexed with compound 1
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 (1.25 Å)
Cite:Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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
5N0I
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BU of 5n0i by Molmil
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
6BM9
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BU of 6bm9 by Molmil
Directed evolutionary changes in MBL super family - VIM-2 Round 10
Descriptor: GLYCEROL, Metallo-beta-lactamase, ZINC ION
Authors:Hong, N.-S, Jackson, C.J, Carr, P.D.
Deposit date:2017-11-13
Release date:2018-11-21
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Cryptic genetic variation shapes the adaptive evolutionary potential of enzymes.
Elife, 8, 2019
6D1D
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BU of 6d1d by Molmil
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
6D1I
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BU of 6d1i by Molmil
Crystal structure of NDM-1 complexed with compound 12
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 (1.1 Å)
Cite:Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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
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
6C89
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BU of 6c89 by Molmil
NDM-1 Beta-Lactamase Exhibits Differential Active Site Sequence Requirements for the Hydrolysis of Penicillin versus Carbapenem Antibiotics
Descriptor: 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ...
Authors:Palzkill, T, Sun, Z, Sankaran, B.
Deposit date:2018-01-24
Release date:2018-12-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75006151 Å)
Cite:Differential active site requirements for NDM-1 beta-lactamase hydrolysis of carbapenem versus penicillin and cephalosporin antibiotics.
Nat Commun, 9, 2018
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
6CQS
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BU of 6cqs by Molmil
Sediminispirochaeta smaragdinae SPS-1 metallo-beta-lactamase
Descriptor: Beta-lactamase, ZINC ION
Authors:Page, R.C, VanPelt, J, Cheng, Z, Crowder, M.W.
Deposit date:2018-03-16
Release date:2018-08-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:A Noncanonical Metal Center Drives the Activity of the Sediminispirochaeta smaragdinae Metallo-beta-lactamase SPS-1.
Biochemistry, 57, 2018
5NAI
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BU of 5nai by Molmil
mono-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, FLUORIDE ION, ...
Authors:Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2017-02-28
Release date:2017-05-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.15 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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BU of 5n55 by Molmil
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
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
6DJA
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BU of 6dja by Molmil
ZN-DEPENDENT 5/B/6 METALLO-BETA-LACTAMASE FROM BACILLUS CEREUS
Descriptor: Metallo-beta-lactamase type 2, ZINC ION
Authors:Bui, A.A, Khan, N.H, Shaw, R.W, Sutton, R.B.
Deposit date:2018-05-24
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:A DNA aptamer reveals an allosteric site for inhibition in metallo-beta-lactamases.
Plos One, 14, 2019
6EFJ
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BU of 6efj by Molmil
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
7AFX
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BU of 7afx by Molmil
Crystal structure of the metallo-beta-lactamase VIM2 with 139
Descriptor: 3-(2-chlorophenyl)-7-methyl-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-2, FORMIC ACID, ...
Authors:Brem, J, Schofield, C.J.
Deposit date:2020-09-21
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.636 Å)
Cite:Crystal structure of the metallo-beta-lactamase VIM2 with 139
To Be Published
7AEZ
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BU of 7aez by Molmil
Crystal structure of the metallo-beta-lactamase NDM-7 with 407
Descriptor: 1,2-ETHANEDIOL, 2-ETHOXYETHANOL, 7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, ...
Authors:Brem, J, Schofield, C.J.
Deposit date:2020-09-18
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.018 Å)
Cite:Not available yet
To Be Published
7AFZ
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BU of 7afz by Molmil
L1 metallo-b-lactamase with compound EBL-1306
Descriptor: 3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ...
Authors:Hinchliffe, P, Spencer, J, Brem, J.
Deposit date:2020-09-21
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Imitation of beta-lactam binding enables broad-spectrum metallo-beta-lactamase inhibitors.
Nat.Chem., 14, 2022
7AFY
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BU of 7afy by Molmil
Crystal structure of the metallo-beta-lactamase VIM1 with 1306
Descriptor: 3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, SODIUM ION, ...
Authors:Brem, J, Schofield, C.J.
Deposit date:2020-09-21
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.105 Å)
Cite:Crystal structure of the metallo-beta-lactamase VIM2 with 139
To Be Published

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