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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5LSQ
| Ethylene Forming Enzyme from Pseudomonas syringae pv. phaseolicola - I222 crystal form | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Ethylene Forming Enzyme, ... | Authors: | Zhang, Z, McDonough, M.A, Schofield, C.J. | Deposit date: | 2016-09-05 | Release date: | 2017-04-19 | Last modified: | 2017-05-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural and stereoelectronic insights into oxygenase-catalyzed formation of ethylene from 2-oxoglutarate. Proc. Natl. Acad. Sci. U.S.A., 114, 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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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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5LUN
| Ethylene Forming Enzyme from Pseudomonas syringae pv. phaseolicola - P1 ultra-high resolution crystal form in complex with iron, N-oxalylglycine and arginine | Descriptor: | 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, ARGININE, FE (III) ION, ... | Authors: | McDonough, M.A, Zhang, Z, Schofield, C.J. | Deposit date: | 2016-09-09 | Release date: | 2017-04-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Structural and stereoelectronic insights into oxygenase-catalyzed formation of ethylene from 2-oxoglutarate. Proc. Natl. Acad. Sci. U.S.A., 114, 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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5MOF
| Ethylene Forming Enzyme from Pseudomonas syringae pv. phaseolicola - I222 crystal form in complex with manganese and 2-oxoglutarate | Descriptor: | 2-OXOGLUTARIC ACID, 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, CHLORIDE ION, ... | Authors: | McDonough, M.A, Zhang, Z, Schofield, C.J. | Deposit date: | 2016-12-14 | Release date: | 2017-04-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structural and stereoelectronic insights into oxygenase-catalyzed formation of ethylene from 2-oxoglutarate. Proc. Natl. Acad. Sci. U.S.A., 114, 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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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: | 2024-01-17 | 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
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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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5NFO
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5NFN
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7AEG
| SARS-CoV-2 main protease in a covalent complex with SDZ 224015 derivative, compound 5 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide | Authors: | Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A. | Deposit date: | 2020-09-17 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19. Sci Rep, 11, 2021
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7AEH
| SARS-CoV-2 main protease in a covalent complex with a pyridine derivative of ABT-957, compound 1 | Descriptor: | (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A. | Deposit date: | 2020-09-17 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19. Sci Rep, 11, 2021
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6RBI
| Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol | Descriptor: | 1,2-ETHANEDIOL, 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... | Authors: | Johansson, C, Newman, J.A, Kawamura, A, Schofield, C.J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | Deposit date: | 2019-04-10 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol To Be Published
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6RBJ
| Crystal structure of KDM3B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol | Descriptor: | 1,2-ETHANEDIOL, 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol, CHLORIDE ION, ... | Authors: | Johansson, C, Newman, J.A, Kawamura, A, Schofield, C.J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | Deposit date: | 2019-04-10 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.093 Å) | Cite: | Crystal structure of KDM3B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol To Be Published
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6RZ0
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6S0I
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6RMF
| 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
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6RPN
| 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
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6YVW
| HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with monocyclic BB-328 | Descriptor: | 4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid, Egl nine homolog 1, FE (III) ION, ... | Authors: | Chowdhury, R, Banerji, B, Schofield, C.J. | Deposit date: | 2020-04-28 | Release date: | 2020-12-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2. Sci Rep, 10, 2020
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6YW1
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6YW2
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