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
|
|
1NKG
| Rhamnogalacturonan lyase from Aspergillus aculeatus | Descriptor: | CALCIUM ION, Rhamnogalacturonase B, SULFATE ION | Authors: | McDonough, M.A, Kadirvelraj, R, Harris, P, Poulsen, J.C, Larsen, S. | Deposit date: | 2003-01-03 | Release date: | 2004-05-25 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Rhamnogalacturonan lyase reveals a unique three-domain modular structure for polysaccharide lyase family 4. Febs Lett., 565, 2004
|
|
5JQY
| |
5JZA
| |
5JZU
| |
5JZ8
| Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, N-oxalylglycine, and factor X substrate peptide fragment (39mer) | Descriptor: | ACETATE ION, Aspartyl/asparaginyl beta-hydroxylase, Coagulation factor X, ... | Authors: | McDonough, M.A, Pfeffer, I. | Deposit date: | 2016-05-16 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.095 Å) | Cite: | Aspartate/asparagine-beta-hydroxylase crystal structures reveal an unexpected epidermal growth factor-like domain substrate disulfide pattern. Nat Commun, 10, 2019
|
|
5JZ6
| |
5JTC
| Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, 2,4-pyridine dicarboxylate and factor X substrate peptide fragment(39mer-4Ser) | Descriptor: | Aspartyl/asparaginyl beta-hydroxylase, BROMIDE ION, Coagulation factor X, ... | Authors: | McDonough, M.A, Pfeffer, I. | Deposit date: | 2016-05-09 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Aspartate/asparagine-beta-hydroxylase: a high-throughput mass spectrometric assay for discovery of small molecule inhibitors. Sci Rep, 10, 2020
|
|
4CCL
| X-Ray structure of E. coli ycfD | Descriptor: | 50S RIBOSOMAL PROTEIN L16 ARGININE HYDROXYLASE, MANGANESE (II) ION, SULFATE ION | Authors: | McDonough, M.A, Ho, C.H, Kershaw, N.J, Schofield, C.J. | Deposit date: | 2013-10-23 | Release date: | 2014-04-30 | Last modified: | 2020-06-03 | Method: | X-RAY DIFFRACTION (2.596 Å) | Cite: | Ribosomal oxygenases are structurally conserved from prokaryotes to humans. Nature, 510, 2014
|
|
4C5X
| Ultra High Resolution Dickerson-Drew dodecamer B-DNA with 5-Hydroxymethyl-cytosine Modification | Descriptor: | 5'-D(CP*GP*CP*GP*AP*AP*TP*TP*5HCP*GP*CP*GP)-3', MAGNESIUM ION | Authors: | McDonough, M, El-Sagheer, A.H, Brown, T, Schofield, C.J. | Deposit date: | 2013-09-16 | Release date: | 2013-10-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural insights into how 5-hydroxymethylation influences transcription factor binding. Chem. Commun. (Camb.), 50, 2014
|
|
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
|
|
4C64
| ULTRA HIGH RESOLUTION DICKERSON-DREW DODECAMER B-DNA | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*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
|
|
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
|
|
4CSW
| Rhodothermus marinus YCFD-like ribosomal protein L16 Arginyl hydroxylase | Descriptor: | CITRIC ACID, CUPIN 4 FAMILY PROTEIN, GLYCEROL, ... | Authors: | McDonough, M.A, Sekirnik, R, Schofield, C.J. | Deposit date: | 2014-03-11 | Release date: | 2014-04-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.821 Å) | Cite: | Ribosomal oxygenases are structurally conserved from prokaryotes to humans. Nature, 510, 2014
|
|
4CWD
| CRYSTAL STRUCTURE OF HUMAN GAMMA-BUTYROBETAINE,2-OXOGLUTARATE IN COMPLEX WITH 449, A NOVEL SUBSTRATE | Descriptor: | 4-carboxy-1,1-dimethylpiperidin-1-ium, DI(HYDROXYETHYL)ETHER, GAMMA-BUTYROBETAINE DIOXYGENASE, ... | Authors: | McDonough, M.A, Kochan, G, Rydzik, A, Schofield, C.J. | Deposit date: | 2014-04-02 | Release date: | 2014-09-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Oxygenase-catalyzed desymmetrization of N,N-dialkyl-piperidine-4-carboxylic acids. Angew. Chem. Int. Ed. Engl., 53, 2014
|
|
4CUG
| Rhodothermus marinus YCFD-like ribosomal protein L16 Arginyl hydroxylase in complex substrate fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 50S RIBOSOMAL PROTEIN L16, CUPIN 4 FAMILY PROTEIN, ... | Authors: | McDonough, M.A, Sekirnik, R, Schofield, C.J. | Deposit date: | 2014-03-18 | Release date: | 2014-04-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Ribosomal oxygenases are structurally conserved from prokaryotes to humans. Nature, 510, 2014
|
|
4YRZ
| Crystal Structure of LuxP In Complex With L-xylulofuranose-1,2-borate | Descriptor: | Autoinducer 2-binding periplasmic protein LuxP, L-xylulofuranose-1,2-borate | Authors: | McDonough, M.A, Sattin, S, Gardner, P.M, Liu, C, Davis, B.G. | Deposit date: | 2015-03-16 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.571 Å) | Cite: | Discovery of Glycomimetic Agonists from a Protocell Metabolism, Proto-natural Product Libraries To Be Published
|
|
4YP9
| Crystal Structure of LuxP In Complex With a Formose Derived AI-2 Analogue | Descriptor: | 1-deoxy-alpha-L-xylulofuranose-1,2-borate, Autoinducer 2-binding periplasmic protein LuxP, CALCIUM ION, ... | Authors: | McDonough, M.A, Sattin, S, Gardner, P.M, Liu, C, Davis, B.G. | Deposit date: | 2015-03-12 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of Glycomimetic Agonists from a Protocell Metabolism, Proto-natural Product Libraries To Be Published
|
|
7NRO
| Crystal structure of AlkB in complex with manganese and N-(4-((6-((carboxymethyl)carbamoyl)-5-hydroxypyridin-2-yl)amino)phenyl)-N-oxohydroxylammonium | Descriptor: | 2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid, Alpha-ketoglutarate-dependent dioxygenase AlkB, MANGANESE (II) ION | Authors: | Shishodia, S, Maheswaran, P, Leissing, T, Aik, W.S, McDonough, M.A, Schofield, C.J. | Deposit date: | 2021-03-04 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors. J.Med.Chem., 64, 2021
|
|
4V0H
| Human metallo beta lactamase domain containing protein 1 (hMBLAC1) | Descriptor: | FE (III) ION, GLYCEROL, METALLO-BETA-LACTAMASE DOMAIN-CONTAINING PROTEIN 1 1 | Authors: | Pettinati, I, McDonough, M.A, Brem, J, Schofield, C.J. | Deposit date: | 2014-09-16 | Release date: | 2016-01-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Biosynthesis of histone messenger RNA employs a specific 3' end endonuclease. Elife, 7, 2018
|
|
7Z4S
| Crystal structure of SARS-CoV-2 Mpro in complex with cyclic peptide GM4 including unnatural amino acids. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | Authors: | Owen, C.D, Miura, T, Malla, T, Lukacik, L, Strain-Damerell, C.M, Tumber, A, Brewitz, L, McDonough, M.A, Salah, E, Terasaka, N, Katoh, T, Kawamura, A, Schofield, C.J, Suga, H, Walsh, M.A. | Deposit date: | 2022-03-04 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | In vitro selection of macrocyclic peptide inhibitors containing cyclic gamma 2,4 -amino acids targeting the SARS-CoV-2 main protease. Nat.Chem., 15, 2023
|
|
8CKF
| Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol ligand | Descriptor: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol, Bromodomain-containing protein 4 | Authors: | Thomas, A.M, McDonough, M.A, Schiedel, M, Conway, S.J. | Deposit date: | 2023-02-15 | Release date: | 2023-08-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation. Acs Chem.Biol., 18, 2023
|
|
3U4S
| Histone Lysine demethylase JMJD2A in complex with T11C peptide substrate crosslinked to N-oxalyl-D-cysteine | Descriptor: | HISTONE 3 TAIL ANALOG (T11C Peptide), Lysine-specific demethylase 4A, N-(carboxycarbonyl)-D-cysteine, ... | Authors: | Ma, J, McDonough, M.A, Schofield, C.J. | Deposit date: | 2011-10-10 | Release date: | 2012-02-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Linking of 2-Oxoglutarate and Substrate Binding Sites Enables Potent and Highly Selective Inhibition of JmjC Histone Demethylases. Angew.Chem.Int.Ed.Engl., 51, 2012
|
|
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
|
|
5FQC
| Crystal structure of the metallo-beta-lactamase VIM-2 with 2C | Descriptor: | (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, BETA-LACTAMASE, DIMETHYL SULFOXIDE, ... | Authors: | Brem, J, Cain, R, McDonough, M.A, Clifton, I.J, Fishwick, C.W.G, Schofield, C.J. | Deposit date: | 2015-12-08 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.449 Å) | Cite: | Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates. Nat Commun, 7, 2016
|
|