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7UYB
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BU of 7uyb by Molmil
Inhibitor bound VIM1
Descriptor: (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION
Authors:Fischmann, T.O, Scapin, G.
Deposit date:2022-05-06
Release date:2023-05-24
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
7UYC
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BU of 7uyc by Molmil
Inhibitor bound VIM1
Descriptor: (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ...
Authors:Fischmann, T.O, Scapin, G.
Deposit date:2022-05-06
Release date:2023-05-24
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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
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
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
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
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
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
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
7UHM
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BU of 7uhm by Molmil
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Cleaved Moxalactam (150 ms Snapshot)
Descriptor: (2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid, Putative metallo-beta-lactamase l1 (Beta-lactamase type ii) (Ec 3.5.2.6) (Penicillinase), ZINC ION
Authors:Wilamowski, M, Kim, Y, Sherrell, D.A, Lavens, A, Henning, R, Maltseva, N, Endres, M, Babnigg, G, Srajer, V, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2022-03-27
Release date:2022-06-29
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Time-resolved beta-lactam cleavage by L1 metallo-beta-lactamase.
Nat Commun, 13, 2022
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
7UP1
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BU of 7up1 by Molmil
NDM1-inhibitor co-structure
Descriptor: (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, CADMIUM ION, Metallo beta-lactamase, ...
Authors:Scapin, G, Fischmann, T.O.
Deposit date:2022-04-14
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
7UOX
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BU of 7uox by Molmil
NDM1-inhibitor co-structure
Descriptor: (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol, ACETATE ION, CADMIUM ION, ...
Authors:Scapin, G, Fischmann, T.O.
Deposit date:2022-04-14
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
7UP3
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BU of 7up3 by Molmil
NDM1-inhibitor co-structure
Descriptor: (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CADMIUM ION, ...
Authors:Scapin, G, Fischmann, T.O.
Deposit date:2022-04-14
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
7UOY
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BU of 7uoy by Molmil
NDM1-inhibitor co-structure
Descriptor: (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide, CADMIUM ION, Metallo beta-lactamase, ...
Authors:Scapin, G, Fischmann, T.O.
Deposit date:2022-04-14
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
7UHJ
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BU of 7uhj by Molmil
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Non-Hydrolyzed Moxalactam (60 ms Snapshot)
Descriptor: (1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, Putative metallo-beta-lactamase l1 (Beta-lactamase type ii) (Ec 3.5.2.6) (Penicillinase), ZINC ION
Authors:Wilamowski, M, Kim, Y, Sherrell, D.A, Lavens, A, Henning, R, Maltseva, N, Endres, M, Babnigg, G, Srajer, V, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2022-03-27
Release date:2022-04-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Time-resolved beta-lactam cleavage by L1 metallo-beta-lactamase.
Nat Commun, 13, 2022
7UHP
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BU of 7uhp by Molmil
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Cleaved Moxalactam (2000 ms Snapshot)
Descriptor: (2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid, Putative metallo-beta-lactamase l1 (Beta-lactamase type ii) (Ec 3.5.2.6) (Penicillinase), ZINC ION
Authors:Wilamowski, M, Kim, Y, Sherrell, D.A, Lavens, A, Henning, R, Maltseva, N, Endres, M, Babnigg, G, Srajer, V, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2022-03-27
Release date:2022-04-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Time-resolved beta-lactam cleavage by L1 metallo-beta-lactamase.
Nat Commun, 13, 2022
7UHK
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BU of 7uhk by Molmil
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Non-Hydrolyzed Moxalactam (80 ms Snapshot)
Descriptor: (1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, Putative metallo-beta-lactamase l1 (Beta-lactamase type ii) (Ec 3.5.2.6) (Penicillinase), ZINC ION
Authors:Wilamowski, M, Kim, Y, Sherrell, D.A, Lavens, A, Henning, R, Maltseva, N, Endres, M, Babnigg, G, Srajer, V, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2022-03-27
Release date:2022-04-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Time-resolved beta-lactam cleavage by L1 metallo-beta-lactamase.
Nat Commun, 13, 2022
7UHH
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BU of 7uhh by Molmil
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Non-Hydrolyzed Moxalactam (20 ms snapshot)
Descriptor: (1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, Putative metallo-beta-lactamase l1 (Beta-lactamase type ii) (Ec 3.5.2.6) (Penicillinase), ZINC ION
Authors:Wilamowski, M, Kim, Y, Sherrell, D.A, Lavens, A, Henning, R, Maltseva, N, Endres, M, Babnigg, G, Srajer, V, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2022-03-27
Release date:2022-04-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Time-resolved beta-lactam cleavage by L1 metallo-beta-lactamase.
Nat Commun, 13, 2022
7UHN
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BU of 7uhn by Molmil
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Cleaved Moxalactam (300 ms Snapshot)
Descriptor: (2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid, Putative metallo-beta-lactamase l1 (Beta-lactamase type ii) (Ec 3.5.2.6) (Penicillinase), ZINC ION
Authors:Wilamowski, M, Kim, Y, Sherrell, D.A, Lavens, A, Henning, R, Maltseva, N, Endres, M, Babnigg, G, Srajer, V, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2022-03-27
Release date:2022-04-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Time-resolved beta-lactam cleavage by L1 metallo-beta-lactamase.
Nat Commun, 13, 2022
7UHT
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BU of 7uht by Molmil
SSX Structure of Metallo Beta-Lactamase L1 with One Zinc in the Active Site
Descriptor: Putative metallo-beta-lactamase l1 (Beta-lactamase type ii) (Ec 3.5.2.6) (Penicillinase), ZINC ION
Authors:Wilamowski, M, Kim, Y, Sherrell, D.A, Lavens, A, Henning, R, Maltseva, N, Endres, M, Babnigg, G, Srajer, V, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2022-03-27
Release date:2022-04-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Time-resolved beta-lactam cleavage by L1 metallo-beta-lactamase.
Nat Commun, 13, 2022

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數據於2024-06-26公開中

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