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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7Z59
| SARS-CoV-2 main protease (Mpro) covalently modified with a penicillin derivative | Descriptor: | (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5 | Authors: | Owen, C.D, Malla, T.R, Brewitz, L, Lukacik, P, Strain-Damerell, C, Mikolajek, H, Muntean, D.G, Aslam, H, Salah, E, Tumber, A, Schofield, C.J, Walsh, M.A. | Deposit date: | 2022-03-08 | Release date: | 2022-06-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine. J.Med.Chem., 65, 2022
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7ZCC
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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
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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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4NHL
| Crystal structure of Tpa1p from Saccharomyces cerevisiae, termination and polyadenylation protein 1, in complex with N-oxalylglycine (NOG) | Descriptor: | MANGANESE (II) ION, N-OXALYLGLYCINE, PKHD-type hydroxylase TPA1 | 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 (2.84 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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4NHK
| Crystal structure of Tpa1p from Saccharomyces cerevisiae, termination and polyadenylation protein 1, in complex with pyridine-2,4-dicarboxylic acid (2,4-PDCA) | Descriptor: | GLYCEROL, MANGANESE (II) ION, PKHD-type hydroxylase TPA1, ... | 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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4NHY
| Crystal structure of human OGFOD1, 2-oxoglutarate and iron-dependent oxygenase domain containing 1, in complex with pyridine-2,4-dicarboxylic acid (2,4-PDCA) | 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 (2.603 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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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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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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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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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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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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4BIS
| JMJD2A COMPLEXED WITH 8-HYDROXYQUINOLINE-4-CARBOXYLIC ACID | Descriptor: | 8-hydroxyquinoline-4-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Chowdhury, R, Thinnes, C, Schofield, C.J. | Deposit date: | 2013-04-12 | Release date: | 2014-02-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.493 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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4BIO
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4B7E
| FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH CONSENSUS ANKYRIN REPEAT DOMAIN-LEU PEPTIDE (20-MER) | Descriptor: | CONSENSUS ANKYRIN REPEAT DOMAIN-LEU, GLYCEROL, HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, ... | Authors: | Chowdhury, R, Ge, W, Schofield, C.J. | Deposit date: | 2012-08-17 | Release date: | 2013-01-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Substrate selectivity analyses of factor inhibiting hypoxia-inducible factor. Angew. Chem. Int. Ed. Engl., 52, 2013
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4B7K
| FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH CONSENSUS ANKYRIN REPEAT DOMAIN-SER PEPTIDE (20-MER) | Descriptor: | CONSENSUS ANKYRIN REPEAT DOMAIN-SER, HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, N-OXALYLGLYCINE, ... | Authors: | Chowdhury, R, Ge, W, Schofield, C.J. | Deposit date: | 2012-08-20 | Release date: | 2013-01-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Substrate selectivity analyses of factor inhibiting hypoxia-inducible factor. Angew. Chem. Int. Ed. Engl., 52, 2013
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4BQX
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4C1D
| Crystal structure of the metallo-beta-lactamase VIM-2 with L-captopril | Descriptor: | BETA-LACTAMASE CLASS B VIM-2, FORMIC ACID, L-CAPTOPRIL, ... | Authors: | Zollman, D, Brem, J, McDonough, M.A, van Berkel, S.S, Schofield, C.J. | Deposit date: | 2013-08-12 | Release date: | 2014-08-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.198 Å) | Cite: | Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers. Antimicrob. Agents Chemother., 60, 2015
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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
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4C09
| Crystal structure of the metallo-beta-lactamase BCII | Descriptor: | BETA-LACTAMASE 2, GLYCEROL, SULFATE ION, ... | Authors: | Zollman, D, Brem, J, McDonough, M.A, van Berkel, S.S, Schofield, C.J. | Deposit date: | 2013-07-31 | Release date: | 2014-08-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers. Antimicrob. Agents Chemother., 60, 2015
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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
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4BQW
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4C1E
| Crystal structure of the metallo-beta-lactamase VIM-2 with D-captopril | Descriptor: | 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID, BETA-LACTAMASE CLASS B VIM-2, FORMIC ACID, ... | Authors: | Zollman, D, Brem, J, McDonough, M.A, van Berkel, S.S, Schofield, C.J. | Deposit date: | 2013-08-12 | Release date: | 2014-08-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers. Antimicrob. Agents Chemother., 60, 2015
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