2OQ6
| Crystal structure of JMJD2A complexed with histone H3 peptide trimethylated at Lys9 | Descriptor: | JmjC domain-containing histone demethylation protein 3A, N-OXALYLGLYCINE, NICKEL (II) ION, ... | Authors: | Pilka, E.S, Ng, S.S, Kavanagh, K.L, McDonough, M.A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Sundstrom, M, Schofield, C.J, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2007-01-31 | Release date: | 2007-03-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of histone demethylase JMJD2A reveal basis for substrate specificity. Nature, 448, 2007
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2OQ7
| The crystal structure of JMJD2A complexed with Ni and N-oxalylglycine | Descriptor: | JmjC domain-containing histone demethylation protein 3A, N-OXALYLGLYCINE, NICKEL (II) ION, ... | Authors: | Kavanagh, K.L, Ng, S.S, Pilka, E, McDonough, M.A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Sundstrom, M, Schofield, C.J, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2007-01-31 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structures of histone demethylase JMJD2A reveal basis for substrate specificity. Nature, 448, 2007
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4PVO
| Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302 and ML302F | Descriptor: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, Beta-lactamase class B VIM-2, DIMETHYL SULFOXIDE, ... | Authors: | Aik, W.S, Brem, J, McDonough, M.A, Schofield, C.J. | Deposit date: | 2014-03-18 | Release date: | 2014-11-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Rhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition. Nat.Chem., 6, 2014
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4NHM
| Crystal structure of Tpa1p from Saccharomyces cerevisiae, termination and polyadenylation protein 1, in complex with N-[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]glycine (IOX3/UN9) | Descriptor: | GLYCEROL, MANGANESE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE, ... | Authors: | Scotti, J.S, McDonough, M.A, Schofield, C.J. | Deposit date: | 2013-11-05 | Release date: | 2014-11-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of the Ribosomal Oxygenase OGFOD1 Provides Insights into the Regio- and Stereoselectivity of Prolyl Hydroxylases. Structure, 23, 2015
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4PVT
| Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302F | Descriptor: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, Beta-lactamase class B VIM-2, FORMIC ACID, ... | Authors: | Aik, W.S, Brem, J, McDonough, M.A, Schofield, C.J. | Deposit date: | 2014-03-18 | Release date: | 2014-11-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Rhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition. Nat.Chem., 6, 2014
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4NHX
| Crystal structure of human OGFOD1, 2-oxoglutarate and iron-dependent oxygenase domain containing 1, in complex with N-oxalylglycine (NOG) | Descriptor: | 2-oxoglutarate and iron-dependent oxygenase domain-containing protein 1, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Horita, S, McDonough, M.A, Schofield, C.J. | Deposit date: | 2013-11-05 | Release date: | 2014-11-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.105 Å) | Cite: | Structure of the Ribosomal Oxygenase OGFOD1 Provides Insights into the Regio- and Stereoselectivity of Prolyl Hydroxylases. Structure, 23, 2015
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4NJ4
| Crystal Structure of Human ALKBH5 | Descriptor: | GLYCEROL, MANGANESE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE, ... | Authors: | Aik, W.S, McDonough, M.A, Schofield, C.J. | Deposit date: | 2013-11-08 | Release date: | 2014-01-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structure of human RNA N6-methyladenine demethylase ALKBH5 provides insights into its mechanisms of nucleic acid recognition and demethylation. Nucleic Acids Res., 42, 2014
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4QHO
| Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with CCO10 | Descriptor: | Alpha-ketoglutarate-dependent dioxygenase FTO, N-{[3-hydroxy-6-(naphthalen-1-yl)pyridin-2-yl]carbonyl}glycine, ZINC ION | Authors: | Aik, W.S, Clunie-O'Connor, C, McDonough, M.A, Schofield, C.J. | Deposit date: | 2014-05-28 | Release date: | 2015-06-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors. J.Med.Chem., 64, 2021
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4JHT
| Crystal Structure of AlkB in complex with 5-carboxy-8-hydroxyquinoline (IOX1) | Descriptor: | 8-hydroxyquinoline-5-carboxylic acid, ACETATE ION, Alpha-ketoglutarate-dependent dioxygenase AlkB, ... | Authors: | Aik, W.S, McDonough, M.A, Schofield, C.J. | Deposit date: | 2013-03-05 | Release date: | 2013-06-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | 5-Carboxy-8-hydroxyquinoline is a Broad Spectrum 2-Oxoglutarate Oxygenase Inhibitor which Causes Iron Translocation. Chem Sci, 4, 2013
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4JAA
| Factor inhibiting HIF-1 alpha in complex with consensus ankyrin repeat domain-(d)LEU peptide | Descriptor: | CONSENSUS ANKYRIN REPEAT DOMAIN-(d)LEU, Hypoxia-inducible factor 1-alpha inhibitor, N-OXALYLGLYCINE, ... | Authors: | Scotti, J.S, Ge, W, McDonough, M.A, Schofield, C.J. | Deposit date: | 2013-02-18 | Release date: | 2014-02-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structure of an oxygenase in complex with substrate To be Published
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2YBK
| JMJD2A COMPLEXED WITH R-2-HYDROXYGLUTARATE | Descriptor: | (2R)-2-hydroxypentanedioic acid, CHLORIDE ION, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | Authors: | Chowdhury, R, McDonough, M.A, Schofield, C.J. | Deposit date: | 2011-03-08 | Release date: | 2011-04-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The oncometabolite 2-hydroxyglutarate inhibits histone lysine demethylases. EMBO Rep., 12, 2011
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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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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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2YBP
| JMJD2A COMPLEXED WITH R-2-HYDROXYGLUTARATE AND HISTONE H3K36me3 PEPTIDE (30-41) | Descriptor: | (2R)-2-hydroxypentanedioic acid, GLYCEROL, HISTONE H3.1T, ... | Authors: | Chowdhury, R, McDonough, M.A, Schofield, C.J. | Deposit date: | 2011-03-09 | Release date: | 2011-03-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | The oncometabolite 2-hydroxyglutarate inhibits histone lysine demethylases. EMBO Rep., 12, 2011
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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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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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2Y0I
| FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH TANKYRASE-2 (TNKS2) FRAGMENT PEPTIDE (21-MER) | Descriptor: | 2-OXOGLUTARIC ACID, FE (II) ION, GLYCEROL, ... | Authors: | Chowdhury, R, McDonough, M.A, Schofield, C.J. | Deposit date: | 2010-12-02 | Release date: | 2011-02-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | 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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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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6ZBO
| HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with 1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol (Molidustat) | Descriptor: | 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol, CHLORIDE ION, Egl nine homolog 1, ... | Authors: | Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Holt-Martyn, J.P, Schofield, C.J. | Deposit date: | 2020-06-08 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat. Chemmedchem, 16, 2021
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6ZBN
| HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in complex with tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate (IOX4) | Descriptor: | Egl nine homolog 1, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Schofield, C.J. | Deposit date: | 2020-06-08 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat. Chemmedchem, 16, 2021
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6ZAG
| Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms. | Descriptor: | FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | Deposit date: | 2020-06-05 | Release date: | 2021-06-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4001 Å) | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis. Sci Adv, 7, 2021
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6ZAN
| Isopenicillin N synthase in complex with Fe, the oxygen surrogate NO and ACV. | Descriptor: | FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | Deposit date: | 2020-06-05 | Release date: | 2021-06-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis. Sci Adv, 7, 2021
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6ZAE
| Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV under anaerobic conditions. | Descriptor: | FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | Deposit date: | 2020-06-05 | Release date: | 2021-06-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis. Sci Adv, 7, 2021
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6ZAI
| Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 1600ms. | Descriptor: | FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | Deposit date: | 2020-06-05 | Release date: | 2021-06-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5501 Å) | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis. Sci Adv, 7, 2021
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