2A81
 
 | | carboxymethylproline synthase (CarB) from pectobacterium carotovora, complexed with acetyl CoA and bicine | | Descriptor: | ACETYL COENZYME *A, BICINE, CarB | | Authors: | Sleeman, M.C, Sorensen, J.L, Batchelar, E.T, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2005-07-07 | | Release date: | 2005-08-23 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structural and Mechanistic Studies on Carboxymethylproline Synthase (CarB), a Unique Member of the Crotonase Superfamily Catalyzing the First Step in Carbapenem Biosynthesis.
J.Biol.Chem., 280, 2005
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2A7K
 | | carboxymethylproline synthase (CarB) from pectobacterium carotovora, apo enzyme | | Descriptor: | CarB | | Authors: | Sleeman, M.C, Sorensen, J.L, Batchelar, E.T, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2005-07-05 | | Release date: | 2005-08-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structural and Mechanistic Studies on Carboxymethylproline Synthase (CarB), a Unique Member of the Crotonase Superfamily Catalyzing the First Step in Carbapenem Biosynthesis.
J.Biol.Chem., 280, 2005
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2A1X
 | | Human phytanoyl-coa 2-hydroxylase in complex with iron and 2-oxoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, FE (II) ION, Phytanoyl-CoA dioxygenase | | Authors: | Kavanagh, K.L, McDonough, M.A, Searles, T, Butler, D, Bunkoczi, G, von Delft, F, Edwards, A, Arrowsmith, C, Sundstrom, M, Schofield, C.J, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-06-21 | | Release date: | 2005-08-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of Human Phytanoyl-CoA 2-Hydroxylase Identifies Molecular Mechanisms of Refsum Disease
J.Biol.Chem., 280, 2005
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1E5S
 | | Proline 3-hydroxylase (type II) - Iron form | | Descriptor: | FE (II) ION, PROLINE OXIDASE, SULFATE ION | | Authors: | Clifton, I.J, Hsueh, L.C, Baldwin, J.E, Schofield, C.J, Harlos, K. | | Deposit date: | 2000-07-28 | | Release date: | 2001-07-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of proline 3-hydroxylase. Evolution of the family of 2-oxoglutarate dependent oxygenases.
Eur.J.Biochem., 268, 2001
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1H2L
 | | Factor Inhibiting HIF-1 alpha in complex with HIF-1 alpha fragment peptide | | Descriptor: | 2-OXOGLUTARIC ACID, FACTOR INHIBITING HIF1, FE (II) ION, ... | | Authors: | Elkins, J.M, Hewitson, K.S, McNeill, L.A, Schlemminger, I, Seibel, J.F, Schofield, C.J. | | Deposit date: | 2002-08-12 | | Release date: | 2002-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure of Factor-Inhibiting Hypoxia-Inducible Factor (Hif) Reveals Mechanism of Oxidative Modification of Hif-1Alpha
J.Biol.Chem., 278, 2003
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1H2N
 | | Factor Inhibiting HIF-1 alpha | | Descriptor: | 2-OXOGLUTARIC ACID, FE (II) ION, HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, ... | | Authors: | Elkins, J.M, Hewitson, K.S, McNeill, L.A, Schlemminger, I, Seibel, J.F, Schofield, C.J. | | Deposit date: | 2002-08-12 | | Release date: | 2002-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Structure of Factor-Inhibiting Hypoxia-Inducible Factor (Hif) Reveals Mechanism of Oxidative Modification of Hif-1Alpha
J.Biol.Chem., 278, 2003
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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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1GVK
 | | Porcine pancreatic elastase acyl enzyme at 0.95 A resolution | | Descriptor: | CALCIUM ION, ELASTASE 1, PEPTIDE INHIBITOR, ... | | Authors: | Katona, G, Wilmouth, R.C, Wright, P.A, Berglund, G.I, Hajdu, J, Neutze, R, Schofield, C.J. | | Deposit date: | 2002-02-14 | | Release date: | 2002-07-19 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | X-Ray Structure of a Serine Protease Acyl-Enzyme Complex at 0.95-A Resolution.
J.Biol.Chem., 277, 2002
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1GQ7
 | | PROCLAVAMINATE AMIDINO HYDROLASE FROM STREPTOMYCES CLAVULIGERUS | | Descriptor: | MANGANESE (II) ION, PROCLAVAMINATE AMIDINO HYDROLASE | | Authors: | Elkins, J.M, Clifton, I.J, Hernandez, H, Robinson, C.V, Schofield, C.J, Hewitson, K.S. | | Deposit date: | 2001-11-20 | | Release date: | 2002-06-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Oligomeric structure of proclavaminic acid amidino hydrolase: evolution of a hydrolytic enzyme in clavulanic acid biosynthesis.
Biochem. J., 366, 2002
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1GQ6
 | | PROCLAVAMINATE AMIDINO HYDROLASE FROM STREPTOMYCES CLAVULIGERUS | | Descriptor: | MANGANESE (II) ION, PROCLAVAMINATE AMIDINO HYDROLASE | | Authors: | Elkins, J.M, Clifton, I.J, Hernandez, H, Robinson, C.V, Schofield, C.J, Hewitson, K.S. | | Deposit date: | 2001-11-20 | | Release date: | 2002-06-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Oligomeric Structure of Proclavaminic Acid Amidino Hydrolase: Evolution of a Hydrolytic Enzyme in Clavulanic Acid Biosynthesis
Biochem.J., 366, 2002
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1H2K
 | | Factor Inhibiting HIF-1 alpha in complex with HIF-1 alpha fragment peptide | | Descriptor: | FACTOR INHIBITING HIF1, FE (II) ION, HYPOXIA-INDUCIBLE FACTOR 1 ALPHA, ... | | Authors: | Elkins, J.M, Hewitson, K.S, McNeill, L.A, Schlemminger, I, Seibel, J.F, Schofield, C.J. | | Deposit date: | 2002-08-12 | | Release date: | 2002-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure of Factor-Inhibiting Hypoxia-Inducible Factor (Hif) Reveals Mechanism of Oxidative Modification of Hif-1Alpha
J.Biol.Chem., 278, 2003
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1H2M
 | | Factor Inhibiting HIF-1 alpha in complex with HIF-1 alpha fragment peptide | | Descriptor: | FACTOR INHIBITING HIF1, HYPOXIA-INDUCIBLE FACTOR 1 ALPHA, N-OXALYLGLYCINE, ... | | Authors: | Elkins, J.M, Hewitson, K.S, McNeill, L.A, Schlemminger, I, Seibel, J.F, Schofield, C.J. | | Deposit date: | 2002-08-12 | | Release date: | 2002-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of Factor-Inhibiting Hypoxia-Inducible Factor (Hif) Reveals Mechanism of Oxidative Modification of Hif-1Alpha
J.Biol.Chem., 278, 2003
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1E5R
 | | Proline 3-hydroxylase (type II) -apo form | | Descriptor: | PROLINE OXIDASE | | Authors: | Clifton, I.J, Hsueh, L.C, Baldwin, J.E, Schofield, C.J, Harlos, K. | | Deposit date: | 2000-07-28 | | Release date: | 2001-07-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of proline 3-hydroxylase. Evolution of the family of 2-oxoglutarate dependent oxygenases.
Eur.J.Biochem., 268, 2001
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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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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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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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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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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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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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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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