6ZAJ
 
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 3000ms. | | 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 (1.5301 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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6ZAM
 | | Fluorine labeled IPNS S55C in complex with Fe and ACV under anaerobic conditions. | | Descriptor: | 1,1,1-tris(fluoranyl)propan-2-one, 1,1,1-tris(fluoranyl)propane-2,2-diol, FE (III) ION, ... | | 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 (1.55 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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6ZAK
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV. | | Descriptor: | Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, SULFATE ION, ... | | 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: | 2022-01-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV.
To Be Published
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6Y0O
 | | isopenicillin N synthase in complex with ACV and Fe under anaerobic environment using FT-SSX methods | | Descriptor: | Anaerobic Fixed Target Structure of Isopenicillin N synthase in complex with Fe and ACV, FE (III) ION, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | | 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: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Anaerobic fixed-target serial crystallography.
Iucrj, 7, 2020
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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
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4C1F
 | | Crystal structure of the metallo-beta-lactamase IMP-1 with L-captopril | | Descriptor: | BETA-LACTAMASE IMP-1, L-CAPTOPRIL, SULFATE ION, ... | | 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 (2.01 Å) | | Cite: | Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
Antimicrob. Agents Chemother., 60, 2015
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4C1H
 | | Crystal structure of the metallo-beta-lactamase BCII with L-captopril | | Descriptor: | BETA-LACTAMASE 2, GLYCEROL, 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 (1.1 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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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
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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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4BQY
 | | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with Fe(II) and N-[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]alanine | | Descriptor: | (2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]amino}propanoic acid, EGL NINE HOMOLOG 1, FE (II) ION | | Authors: | Chowdhury, R, McDonough, M.A, Yeoh, K.K, Schofield, C.J. | | Deposit date: | 2013-06-03 | | Release date: | 2013-06-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Selective small molecule probes for the hypoxia inducible factor (HIF) prolyl hydroxylases.
ACS Chem. Biol., 8, 2013
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4C8R
 | | Human gamma-butyrobetaine dioxygenase (BBOX1) in complex with Ni(II) and N-(3-hydroxypicolinoyl)-S-(pyridin-2-ylmethyl)-L-cysteine (AR692B) | | Descriptor: | 1,2-ETHANEDIOL, GAMMA-BUTYROBETAINE DIOXYGENASE, N-(3-hydroxypicolinoyl)-S-(pyridin-2-ylmethyl)-L-cysteine, ... | | Authors: | Chowdhury, R, Rydzik, A.M, Kochan, G.T, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2013-10-01 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Modulating carnitine levels by targeting its biosynthesis pathway - selective inhibition of gamma-butyrobetaine hydroxylase.
Chem Sci, 5, 2014
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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
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4C1C
 | | Crystal structure of the metallo-beta-lactamase BCII with D-captopril | | Descriptor: | 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID, BETA-LACTAMASE 2, GLYCEROL, ... | | 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 (1.18 Å) | | Cite: | Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
Antimicrob. Agents Chemother., 60, 2015
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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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4C1G
 | | Crystal structure of the metallo-beta-lactamase IMP-1 with D-captopril | | Descriptor: | 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID, BETA-LACTAMASE IMP-1, SULFATE ION, ... | | 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 (1.714 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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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
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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
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4CHL
 | | Human Ethylmalonic Encephalopathy Protein 1 (hETHE1) | | Descriptor: | FE (III) ION, PERSULFIDE DIOXYGENASE ETHE1, MITOCHONDRIAL | | Authors: | Pettinati, I, Brem, J, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2013-12-03 | | Release date: | 2014-12-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Crystal structure of human persulfide dioxygenase: structural basis of ethylmalonic encephalopathy.
Hum. Mol. Genet., 24, 2015
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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
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4BQX
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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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4BQW
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2WWU
 | | Crystal structure of the catalytic domain of PHD finger protein 8 | | Descriptor: | ACETATE ION, NICKEL (II) ION, PHD FINGER PROTEIN 8, ... | | Authors: | Yue, W.W, Hozjan, V, Cooper, C, Tumber, A, Krojer, T, Muniz, J, Allerston, C, Salah, E, McDonough, M.A, von Delft, F, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Schofield, C.J, Kavanagh, K.L, Oppermann, U. | | Deposit date: | 2009-10-29 | | Release date: | 2009-11-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of the PHF8 Jumonji domain, an Nepsilon-methyl lysine demethylase.
FEBS Lett., 584, 2010
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