5T66
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5t66 by Molmil](/molmil-images/mine/5t66) | Crystal Structure of CTX-M-15 with 1C | Descriptor: | (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Beta-lactamase | Authors: | Cahill, S.T, Brem, J, McDonough, M.A, Schofield, C.J. | Deposit date: | 2016-09-01 | Release date: | 2017-02-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | Cyclic Boronates Inhibit All Classes of beta-Lactamases. Antimicrob. Agents Chemother., 61, 2017
|
|
5A3U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5a3u by Molmil](/molmil-images/mine/5a3u) | HIF prolyl hydroxylase 2 (PHD2/EGLN1) in complex with 6-(5-oxo-4-(1H- 1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid | Descriptor: | 6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid, EGL NINE HOMOLOG 1, MANGANESE (II) ION | Authors: | Chowdhury, R, Gomez-Perez, V, Schofield, C.J. | Deposit date: | 2015-06-03 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Potent and Selective Triazole-Based Inhibitors of the Hypoxia-Inducible Factor Prolyl-Hydroxylases with Activity in the Murine Brain. Plos One, 10, 2015
|
|
3K2O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3k2o by Molmil](/molmil-images/mine/3k2o) | Structure of an oxygenase | Descriptor: | ACETATE ION, Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6, CHLORIDE ION, ... | Authors: | Krojer, T, McDonough, M.A, Clifton, I.J, Mantri, M, Ng, S.S, Pike, A.C.W, Butler, D.S, Webby, C.J, Kochan, G, Bhatia, C, Bray, J.E, Chaikuad, A, Gileadi, O, von Delft, F, Weigelt, J, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Schofield, C.J, Kavanagh, K.L, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2009-09-30 | Release date: | 2009-11-03 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structure of the 2-Oxoglutarate- and Fe(II)-Dependent Lysyl Hydroxylase JMJD6. J.Mol.Biol., 401, 2010
|
|
2IHU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ihu by Molmil](/molmil-images/mine/2ihu) | Carboxyethylarginine synthase from Streptomyces clavuligerus: putative reaction intermediate complex | Descriptor: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4-IMINO-2- METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-METHYL-1,3-THIAZOL-3-IUM, Carboxyethylarginine synthase, ... | Authors: | Caines, M.E, Schofield, C.J. | Deposit date: | 2006-09-27 | Release date: | 2007-11-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural and mechanistic studies on N(2)-(2-carboxyethyl)arginine synthase. Biochem.Biophys.Res.Commun., 385, 2009
|
|
2IHV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ihv by Molmil](/molmil-images/mine/2ihv) | |
2IHT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2iht by Molmil](/molmil-images/mine/2iht) | |
5OX6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ox6 by Molmil](/molmil-images/mine/5ox6) | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with Vadadustat | Descriptor: | Egl nine homolog 1, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Chowdhury, R, Zhang, D, Schofield, C.J. | Deposit date: | 2017-09-06 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials. Chem Sci, 8, 2017
|
|
3D8C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3d8c by Molmil](/molmil-images/mine/3d8c) | Factor inhibiting HIF-1 alpha D201G mutant in complex with ZN(II), alpha-ketoglutarate and HIF-1 alpha 19mer | Descriptor: | 2-OXOGLUTARIC ACID, GLYCEROL, HYPOXIA-INDUCIBLE FACTOR 1 ALPHA, ... | Authors: | McDonough, M.A, Chowdhury, R, Schofield, C.J. | Deposit date: | 2008-05-23 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Evidence that two enzyme-derived histidine ligands are sufficient for iron binding and catalysis by factor inhibiting HIF (FIH). J.Biol.Chem., 283, 2008
|
|
5OX5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ox5 by Molmil](/molmil-images/mine/5ox5) | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with CCT6, a GSK1278863-related compound | Descriptor: | (6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)glycine, BICARBONATE ION, Egl nine homolog 1, ... | Authors: | Chowdhury, R, Thinnes, C.C, Schofield, C.J. | Deposit date: | 2017-09-06 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.251 Å) | Cite: | Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials. Chem Sci, 8, 2017
|
|
8B2T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8b2t by Molmil](/molmil-images/mine/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
|
|
4V2V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4v2v by Molmil](/molmil-images/mine/4v2v) | JMJD2A COMPLEXED WITH NI(II), NOG AND HISTONE H3K27me3 PEPTIDE (25-29) ARK(me3)SA | Descriptor: | CHLORIDE ION, HISTONE H3.1T, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | Authors: | Chowdhury, R, Madden, S.K, Schofield, C.J. | Deposit date: | 2014-10-15 | Release date: | 2014-11-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Studies on the Catalytic Domains of Multiple Jmjc Oxygenases Using Peptide Substrates. Epigenetics, 9, 2014
|
|
4V2W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4v2w by Molmil](/molmil-images/mine/4v2w) | JMJD2A COMPLEXED WITH NI(II), NOG AND HISTONE H3K27me3 PEPTIDE (16-35) | Descriptor: | CHLORIDE ION, GLYCEROL, HISTONE H3.1T, ... | Authors: | Chowdhury, R, Zafred, D, Schofield, C.J. | Deposit date: | 2014-10-15 | Release date: | 2014-11-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Studies on the Catalytic Domains of Multiple Jmjc Oxygenases Using Peptide Substrates. Epigenetics, 9, 2014
|
|
1E5I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1e5i by Molmil](/molmil-images/mine/1e5i) | DELTA-R306 DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH IRON AND 2-OXOGLUTARATE. | Descriptor: | 2-OXOGLUTARIC ACID, DEACETOXYCEPHALOSPORIN C SYNTHASE, FE (II) ION | Authors: | Lee, H.J, Lloyd, M.D, Harlos, K, Clifton, I.J, Baldwin, J.E, Schofield, C.J. | Deposit date: | 2000-07-26 | Release date: | 2001-07-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Kinetic and Crystallographic Studies on Deacetoxycephalosporin C Synthase (Daocs) J.Mol.Biol., 308, 2001
|
|
1E5H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1e5h by Molmil](/molmil-images/mine/1e5h) | DELTA-R307A DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH SUCCINATE AND CARBON DIOXIDE | Descriptor: | CARBON DIOXIDE, DEACETOXYCEPHALOSPORIN C SYNTHASE, FE (II) ION, ... | Authors: | Lee, H.J, Lloyd, M.D, Harlos, K, Clifton, I.J, Baldwin, J.E, Schofield, C.J. | Deposit date: | 2000-07-26 | Release date: | 2001-07-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Kinetic and Crystallographic Studies on Deacetoxycephalosporin C Synthase (Daocs) J.Mol.Biol., 308, 2001
|
|
6Y0P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y0p by Molmil](/molmil-images/mine/6y0p) | isopenicillin N synthase in complex with IPN and Fe using FT-SSX methods | Descriptor: | FE (III) ION, ISOPENICILLIN N, Isopenicillin N synthase, ... | Authors: | Rabe, P, Beale, J.H, Lang, P.A, Dirr, A.S, Leissing, T.M, Butryn, A, Aller, P, Kamps, J.J.A.G, Axford, D, McDonough, M.A, Orville, A.M, Owen, R, Schofield, C.J. | Deposit date: | 2020-02-10 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis. Sci Adv, 7, 2021
|
|
6Y6J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y6j by Molmil](/molmil-images/mine/6y6j) | VIM-2 in Complex with Biapenem Imine and Enamine Hydrolysis Products | Descriptor: | Biapenem Enamine hydrolysis product, Biapenem Imine hydrolysis product, CHLORIDE ION, ... | Authors: | Lucic, A, Schofield, C.J, Brem, J, McDonough, M.A. | Deposit date: | 2020-02-26 | Release date: | 2021-03-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of metallo-beta-lactamase VIM-2 in complex with the imine and enamine form of hydrolysed Biapenem To Be Published
|
|
6YVT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yvt by Molmil](/molmil-images/mine/6yvt) | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with MD-253 | Descriptor: | 2-[[5-(6-methoxynaphthalen-2-yl)-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid, Egl nine homolog 1, GLYCEROL, ... | Authors: | Chowdhury, R, Demetriades, M, Schofield, C.J. | Deposit date: | 2020-04-28 | Release date: | 2020-05-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.847 Å) | Cite: | Dynamic combinatorial chemistry employing boronic acids/boronate esters leads to potent oxygenase inhibitors. Angew.Chem.Int.Ed.Engl., 51, 2012
|
|
7PJN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pjn by Molmil](/molmil-images/mine/7pjn) | Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and inhibitor DS-1001B | Descriptor: | (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid, CITRIC ACID, GLYCEROL, ... | Authors: | Reinbold, R, Rabe, P, Abboud, M.I, Schofield, C.J, Clifton, I.J. | Deposit date: | 2021-08-24 | Release date: | 2022-07-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Resistance to the isocitrate dehydrogenase 1 mutant inhibitor ivosidenib can be overcome by alternative dimer-interface binding inhibitors. Nat Commun, 13, 2022
|
|
7PSW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7psw by Molmil](/molmil-images/mine/7psw) | Spin labeled IPNS S55C variant in complex with Fe and ACV under anaerobic conditions | Descriptor: | FE (III) ION, GLYCEROL, Isopenicillin N synthase, ... | Authors: | Rabe, P, Clifton, I, Walla, C, Schofield, C.J. | Deposit date: | 2021-09-24 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Spectroscopic studies reveal details of substrate-induced conformational changes distant from the active site in isopenicillin N synthase. J.Biol.Chem., 298, 2022
|
|
7Q5X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q5x by Molmil](/molmil-images/mine/7q5x) | HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) IN COMPLEX WITH 2-OXOGLUTARATE (2OG) AND HIF-2 ALPHA CODD (523-542) | Descriptor: | 2-OXOGLUTARIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Figg Jr, W.D, McDonough, M.A, Chowdhury, R, Nakashima, Y, Schofield, C.J. | Deposit date: | 2021-11-04 | Release date: | 2022-11-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Structural basis for binding of the renal carcinoma target hypoxia-inducible factor 2 alpha to prolyl hydroxylase domain 2. Proteins, 91, 2023
|
|
7Q5V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q5v by Molmil](/molmil-images/mine/7q5v) | HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) IN COMPLEX WITH N-OXALYLGLYCINE (NOG) AND HIF-2 ALPHA CODD (523-542) | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Egl nine homolog 1, ... | Authors: | Figg Jr, W.D, McDonough, M.A, Chowdhury, R, Nakashima, Y, Schofield, C.J. | Deposit date: | 2021-11-04 | Release date: | 2022-11-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Structural basis for binding of the renal carcinoma target hypoxia-inducible factor 2 alpha to prolyl hydroxylase domain 2. Proteins, 91, 2023
|
|
6H8P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6h8p by Molmil](/molmil-images/mine/6h8p) | JMJD2A/ KDM4A COMPLEXED WITH NI(II), NOG AND Histone H1.4(18-32)K26me3 peptide (15-mer) | Descriptor: | CHLORIDE ION, GLYCEROL, Histone H1.4, ... | Authors: | Chowdhury, R, Walport, L.J, Schofield, C.J. | Deposit date: | 2018-08-03 | Release date: | 2018-08-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.983 Å) | Cite: | Mechanistic and structural studies of KDM-catalysed demethylation of histone 1 isotype 4 at lysine 26. FEBS Lett., 592, 2018
|
|
6I9N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i9n by Molmil](/molmil-images/mine/6i9n) | JmjC domain-containing protein 5 (JMJD5) in complex with Mn and L-2-hydroxyglutarate | Descriptor: | (2S)-2-HYDROXYPENTANEDIOIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ... | Authors: | Chowdhury, R, Islam, M.S, Schofield, C.J. | Deposit date: | 2018-11-24 | Release date: | 2019-12-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.361 Å) | Cite: | Structural analysis of the 2-oxoglutarate binding site of the circadian rhythm linked oxygenase JMJD5. Sci Rep, 12, 2022
|
|
6I9L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i9l by Molmil](/molmil-images/mine/6i9l) | JmjC domain-containing protein 5 (JMJD5) in complex with Mn and pyridine-2,4-dicarboxylic acid (2,4-PDCA) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, JmjC domain-containing protein 5, MANGANESE (II) ION, ... | Authors: | Chowdhury, R, Islam, M.S, Schofield, C.J. | Deposit date: | 2018-11-23 | Release date: | 2019-12-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structural analysis of the 2-oxoglutarate binding site of the circadian rhythm linked oxygenase JMJD5. Sci Rep, 12, 2022
|
|
6I7R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i7r by Molmil](/molmil-images/mine/6i7r) | |