4JHT
 
 | | Crystal Structure of AlkB in complex with 5-carboxy-8-hydroxyquinoline (IOX1) | | 分子名称: | 8-hydroxyquinoline-5-carboxylic acid, ACETATE ION, Alpha-ketoglutarate-dependent dioxygenase AlkB, ... | | 著者 | Aik, W.S, McDonough, M.A, Schofield, C.J. | | 登録日 | 2013-03-05 | | 公開日 | 2013-06-26 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | | 主引用文献 | 5-Carboxy-8-hydroxyquinoline is a Broad Spectrum 2-Oxoglutarate Oxygenase Inhibitor which Causes Iron Translocation.
Chem Sci, 4, 2013
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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) | | 分子名称: | (1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid, Metallo-beta-lactamase VIM-2, ZINC ION | | 著者 | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2016-06-21 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | 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) | | 分子名称: | 3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid, GLYCEROL, Metallo-beta-lactamase VIM-2, ... | | 著者 | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2016-06-20 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | 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 | | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Ethylene Forming Enzyme, ... | | 著者 | Zhang, Z, McDonough, M.A, Schofield, C.J. | | 登録日 | 2016-09-05 | | 公開日 | 2017-04-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | 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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5LE1
 | | VIM-2 metallo-beta-lactamase in complex with 2-(2-chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid (compound 16) | | 分子名称: | 2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid, FORMIC ACID, GLYCEROL, ... | | 著者 | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2016-06-29 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 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) | | 分子名称: | 2-(3-fluoranyl-4-oxidanyl-phenyl)-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid, FORMIC ACID, Metallo-beta-lactamase VIM-2, ... | | 著者 | Li, G.-B, Brem, J, Someya, H, McDonough, M.A, Schofield, C.J. | | 登録日 | 2016-07-29 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
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5LCF
 | | VIM-2 metallo-beta-lactamase in complex with 3-oxo-2-phenylisoindoline-4-carboxylic acid (compound 30) | | 分子名称: | 3-oxidanylidene-2-phenyl-1~{H}-isoindole-4-carboxylic acid, GLYCEROL, MAGNESIUM ION, ... | | 著者 | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2016-06-21 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | 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) | | 分子名称: | (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, ... | | 著者 | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2017-02-11 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | 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) | | 分子名称: | (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, ... | | 著者 | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2017-02-13 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.957 Å) | | 主引用文献 | 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) | | 分子名称: | (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, ... | | 著者 | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2017-02-28 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | 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) | | 分子名称: | (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan, Class B metallo-beta-lactamase, ZINC ION | | 著者 | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2017-02-13 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | 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) | | 分子名称: | (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, ... | | 著者 | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2017-02-11 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
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2WA4
 | | FACTOR INHIBITING HIF-1 ALPHA WITH N,3-dihydroxybenzamide | | 分子名称: | FE (II) ION, HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, N,3-DIHYDROXYBENZAMIDE, ... | | 著者 | Conejo-Garcia, A, Lienard, B.M.R, Clifton, I.J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2009-02-02 | | 公開日 | 2010-04-21 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural basis for binding of cyclic 2-oxoglutarate analogues to factor-inhibiting hypoxia-inducible factor.
Bioorg. Med. Chem. Lett., 20, 2010
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2WA3
 | | FACTOR INHIBITING HIF-1 ALPHA WITH 2-(3-hydroxyphenyl)-2-oxoacetic acid | | 分子名称: | 2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID, FE (II) ION, HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR | | 著者 | Conejo-Garcia, A, Lienard, B.M.R, Clifton, I.J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2009-02-02 | | 公開日 | 2010-04-21 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural basis for binding of cyclic 2-oxoglutarate analogues to factor-inhibiting hypoxia-inducible factor.
Bioorg. Med. Chem. Lett., 20, 2010
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2WPW
 | | Tandem GNAT protein from the clavulanic acid biosynthesis pathway (without AcCoA) | | 分子名称: | ACETYL COENZYME *A, ORF14 | | 著者 | Iqbal, A, Arunlanantham, H, McDonough, M.A, Chowdhury, R, Clifton, I.J. | | 登録日 | 2009-08-11 | | 公開日 | 2009-12-29 | | 最終更新日 | 2018-03-28 | | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | | 主引用文献 | Crystallographic and mass spectrometric analyses of a tandem GNAT protein from the clavulanic acid biosynthesis pathway.
Proteins, 78, 2010
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2WPX
 | | Tandem GNAT protein from the clavulanic acid biosynthesis pathway (with AcCoA) | | 分子名称: | ACETYL COENZYME *A, GLYCEROL, ORF14 | | 著者 | Iqbal, A, Arunlanantham, H, McDonough, M.A, Chowdhury, R, Clifton, I.J. | | 登録日 | 2009-08-11 | | 公開日 | 2009-12-29 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Crystallographic and mass spectrometric analyses of a tandem GNAT protein from the clavulanic acid biosynthesis pathway.
Proteins, 78, 2010
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2WWJ
 | | STRUCTURE OF JMJD2A COMPLEXED WITH INHIBITOR 10A | | 分子名称: | LYSINE-SPECIFIC DEMETHYLASE 4A, NICKEL (II) ION, O-benzyl-N-(carboxycarbonyl)-D-tyrosine, ... | | 著者 | Rose, N.R, Clifton, I.J, Oppermann, U, McDonough, M.A, Schofield, C.J. | | 登録日 | 2009-10-23 | | 公開日 | 2010-03-09 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Selective inhibitors of the JMJD2 histone demethylases: combined nondenaturing mass spectrometric screening and crystallographic approaches.
J. Med. Chem., 53, 2010
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2W0X
 | | FACTOR INHIBITING HIF-1 ALPHA WITH PYRIDINE 2,4 DICARBOXYLIC ACID | | 分子名称: | FE (II) ION, GLYCEROL, HYPOXIA-INDUCIBLE FACTOR 1 ALPHA INHIBITOR, ... | | 著者 | Conejo-Garcia, A, Lienard, B.M.R, Clifton, I.J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2008-10-10 | | 公開日 | 2009-11-24 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Structural basis for binding of cyclic 2-oxoglutarate analogues to factor-inhibiting hypoxia-inducible factor.
Bioorg. Med. Chem. Lett., 20, 2010
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2VD7
 | | Crystal Structure of JMJD2A complexed with inhibitor Pyridine-2,4- dicarboxylic acid | | 分子名称: | JMJC DOMAIN-CONTAINING HISTONE DEMETHYLATION PROTEIN 3A, NICKEL (II) ION, PYRIDINE-2,4-DICARBOXYLIC ACID, ... | | 著者 | Ng, S.S, von Delft, F, Pilka, E.S, Kavanagh, K.L, McDonough, M.A, Savitsky, P, Arrowsmith, C.H, Weigelt, J, Edwards, A, Sundstrom, M, Schofield, C.J, Oppermann, U. | | 登録日 | 2007-10-01 | | 公開日 | 2007-11-27 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Inhibitor scaffolds for 2-oxoglutarate-dependent histone lysine demethylases.
J. Med. Chem., 51, 2008
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2WWU
 | | Crystal structure of the catalytic domain of PHD finger protein 8 | | 分子名称: | ACETATE ION, NICKEL (II) ION, PHD FINGER PROTEIN 8, ... | | 著者 | Yue, W.W, Hozjan, V, Cooper, C, Tumber, A, Krojer, T, Muniz, J, Allerston, C, Salah, E, McDonough, M.A, von Delft, F, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Schofield, C.J, Kavanagh, K.L, Oppermann, U. | | 登録日 | 2009-10-29 | | 公開日 | 2009-11-17 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Crystal structure of the PHF8 Jumonji domain, an Nepsilon-methyl lysine demethylase.
FEBS Lett., 584, 2010
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2Y0I
 | | FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH TANKYRASE-2 (TNKS2) FRAGMENT PEPTIDE (21-MER) | | 分子名称: | 2-OXOGLUTARIC ACID, FE (II) ION, GLYCEROL, ... | | 著者 | Chowdhury, R, McDonough, M.A, Schofield, C.J. | | 登録日 | 2010-12-02 | | 公開日 | 2011-02-02 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Factor-inhibiting hypoxia-inducible factor (FIH) catalyses the post-translational hydroxylation of histidinyl residues within ankyrin repeat domains.
FEBS J., 278, 2011
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4C1E
 | | Crystal structure of the metallo-beta-lactamase VIM-2 with D-captopril | | 分子名称: | 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID, BETA-LACTAMASE CLASS B VIM-2, FORMIC ACID, ... | | 著者 | Zollman, D, Brem, J, McDonough, M.A, van Berkel, S.S, Schofield, C.J. | | 登録日 | 2013-08-12 | | 公開日 | 2014-08-27 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.399 Å) | | 主引用文献 | Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
Antimicrob. Agents Chemother., 60, 2015
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4C1F
 | | Crystal structure of the metallo-beta-lactamase IMP-1 with L-captopril | | 分子名称: | BETA-LACTAMASE IMP-1, L-CAPTOPRIL, SULFATE ION, ... | | 著者 | Zollman, D, Brem, J, McDonough, M.A, van Berkel, S.S, Schofield, C.J. | | 登録日 | 2013-08-12 | | 公開日 | 2014-08-27 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
Antimicrob. Agents Chemother., 60, 2015
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4C1H
 | | Crystal structure of the metallo-beta-lactamase BCII with L-captopril | | 分子名称: | BETA-LACTAMASE 2, GLYCEROL, L-CAPTOPRIL, ... | | 著者 | Zollman, D, Brem, J, McDonough, M.A, van Berkel, S.S, Schofield, C.J. | | 登録日 | 2013-08-12 | | 公開日 | 2014-08-27 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
Antimicrob. Agents Chemother., 60, 2015
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4BGF
 | | The 3D-structure of arylamine-N-acetyltransferase from M. tuberculosis | | 分子名称: | ARYLAMINE N-ACETYLTRANSFERASE NAT | | 著者 | Abuhammad, A, Lowe, E.D, McDonough, M.A, Shaw Stewart, P.D, Kolek, S.A, Sim, E, Garman, E.F. | | 登録日 | 2013-03-26 | | 公開日 | 2013-07-24 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.097 Å) | | 主引用文献 | Structure of arylamine N-acetyltransferase from Mycobacterium tuberculosis determined by cross-seeding with the homologous protein from M. marinum: triumph over adversity.
Acta Crystallogr. D Biol. Crystallogr., 69, 2013
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