5LE1
 
 | | 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
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5MMY
 | | Crystal structure of OXA10 with HEPES | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase OXA-10, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-12 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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5MOX
 | | OXA-10 Avibactam complex with bound CO2 | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase OXA-10, CARBON DIOXIDE, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-14 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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5MNU
 | | OXA-10 Avibactam complex with bound bromide | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, BROMIDE ION, Beta-lactamase OXA-10, ... | | Authors: | Brem, J, McDonough, M, Clifton, I. | | Deposit date: | 2016-12-13 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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5MOZ
 | | OXA-10 Avibactam complex with bound Iodide | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase OXA-10, CHLORIDE ION, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-15 | | Release date: | 2017-07-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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5LCF
 | | 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
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5N4S
 | | 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
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5N58
 | | 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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5LM6
 | | 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
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5LCH
 | | 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
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5LCA
 | | 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
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5NAI
 | | 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: | 2024-10-16 | | 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
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5N55
 | | 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
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5N4T
 | | 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
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8AXP
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5FQC
 | | Crystal structure of the metallo-beta-lactamase VIM-2 with 2C | | Descriptor: | (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, BETA-LACTAMASE, DIMETHYL SULFOXIDE, ... | | Authors: | Brem, J, Cain, R, McDonough, M.A, Clifton, I.J, Fishwick, C.W.G, Schofield, C.J. | | Deposit date: | 2015-12-08 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.449 Å) | | Cite: | Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Nat Commun, 7, 2016
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5FQ9
 | | Crystal structure of the OXA10 with 1C | | Descriptor: | (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, ACETATE ION, BETA-LACTAMASE OXA-10, ... | | Authors: | Brem, J, McDonough, M.A, Cain, R, Clifton, I, Fishwick, C.W.G, Schofield, C.J. | | Deposit date: | 2015-12-08 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Nat Commun, 7, 2016
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5FQB
 | | Crystal Structure of Bacillus cereus Metallo-Beta-Lactamase with 2C | | Descriptor: | (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, BETA-LACTAMASE 2, GLYCEROL, ... | | Authors: | Cahill, S.T, Brem, J, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2015-12-08 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.899 Å) | | Cite: | Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Nat Commun, 7, 2016
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4NQ6
 | | Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 complexed with compound L-CS319 | | Descriptor: | (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Beta-lactamase 2, POTASSIUM ION, ... | | Authors: | Gonzalez, J.M, Gonzalez, M.M, Vila, A.J. | | Deposit date: | 2013-11-23 | | Release date: | 2014-11-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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5ABA
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5AOJ
 | | Structure of the p53 cancer mutant Y220C in complex with 2-hydroxy-3, 5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid | | Descriptor: | 2-hydroxy-3,5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid, CELLULAR TUMOR ANTIGEN P53, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Joerger, A.C, Baud, M.G, Bauer, M.R, Fersht, A.R. | | Deposit date: | 2015-09-10 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
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5AOI
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5ENJ
 | | Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with compound-14 N11530 (SGC - Diamond I04-1 fragment screening) | | Descriptor: | MAGNESIUM ION, PH-interacting protein, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide | | Authors: | Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-09 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
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5AB9
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5ENC
 | | Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with N-(2,6-Dichlorobenzyl)acetamide (SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, PH-interacting protein, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide | | Authors: | Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-09 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
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