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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6RUJ
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5JMX
 | | 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
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8B2T
 | | SARS-CoV-2 Main Protease (Mpro) in complex with nirmatrelvir alkyne | | Descriptor: | 3C-like proteinase nsp5, Nirmatrelvir (reacted form) | | Authors: | Owen, C.D, Crawshaw, A.D, Warren, A.J, Trincao, J, Zhao, Y, Brewitz, L, Malla, T.R, Salah, E, Petra, L, Strain-Damerell, C, Schofield, C.J, Walsh, M.A. | | Deposit date: | 2022-09-14 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.893 Å) | | Cite: | Alkyne Derivatives of SARS-CoV-2 Main Protease Inhibitors Including Nirmatrelvir Inhibit by Reacting Covalently with the Nucleophilic Cysteine.
J.Med.Chem., 66, 2023
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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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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: | 2024-05-08 | | 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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8C8B
 | | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 48). | | Descriptor: | 4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide, DNA cross-link repair 1A protein, ZINC ION | | Authors: | Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-01-19 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21).
To Be Published
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8C8D
 | | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 44). | | Descriptor: | (2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide, DNA cross-link repair 1A protein, ZINC ION | | Authors: | Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-01-19 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 44).
To Be Published
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8C8S
 | | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21). | | Descriptor: | (2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide, DNA cross-link repair 1A protein, ZINC ION | | Authors: | Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-01-20 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21).
To Be Published
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4C1D
 | | Crystal structure of the metallo-beta-lactamase VIM-2 with L-captopril | | Descriptor: | BETA-LACTAMASE CLASS B VIM-2, FORMIC ACID, L-CAPTOPRIL, ... | | Authors: | Zollman, D, Brem, J, McDonough, M.A, van Berkel, S.S, Schofield, C.J. | | Deposit date: | 2013-08-12 | | Release date: | 2014-08-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.198 Å) | | Cite: | Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
Antimicrob. Agents Chemother., 60, 2015
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4C63
 | | ULTRA HIGH RESOLUTION DICKERSON-DREW DODECAMER B-DNA WITH 5- METHYLCYSTOSINE MODIFICATION | | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*5CMP*GP*CP*GP)-3', MAGNESIUM ION | | Authors: | Mcdonough, M, El-Sagheer, A.H, Brown, T, Schofield, C.J. | | Deposit date: | 2013-09-17 | | Release date: | 2013-10-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Structural insights into how 5-hydroxymethylation influences transcription factor binding.
Chem. Commun. (Camb.), 50, 2014
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4C09
 | | Crystal structure of the metallo-beta-lactamase BCII | | Descriptor: | BETA-LACTAMASE 2, GLYCEROL, SULFATE ION, ... | | Authors: | Zollman, D, Brem, J, McDonough, M.A, van Berkel, S.S, Schofield, C.J. | | Deposit date: | 2013-07-31 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
Antimicrob. Agents Chemother., 60, 2015
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4BP0
 | | Crystal structure of the closed form of Pseudomonas aeruginosa SPM-1 | | Descriptor: | CHLORIDE ION, GLYCEROL, METALLO-B-LACTAMASE, ... | | Authors: | McDonough, M.A, Brem, J, Schofield, C.J. | | Deposit date: | 2013-05-22 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Studying the active-site loop movement of the Sao Paolo metallo-beta-lactamase-1
Chem Sci, 6, 2015
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4BQW
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