6ZAF
 
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 400ms. | | 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 (1.4001 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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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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6ZW8
 | | Isopenicillin N synthase in complex with Cd and ACV. | | Descriptor: | CADMIUM ION, GLYCEROL, Isopenicillin N synthase, ... | | 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: | 2020-07-27 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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4LIV
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4LIT
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4LIU
 | | Structure of YcfD, a Ribosomal oxygenase from Escherichia coli. | | Descriptor: | 50S ribosomal protein L16 arginine hydroxylase, PHOSPHATE ION, TRIS(HYDROXYETHYL)AMINOMETHANE | | Authors: | Brissett, N.C, Doherty, A.J, Fox, G.C. | | Deposit date: | 2013-07-03 | | Release date: | 2014-05-14 | | Last modified: | 2014-07-09 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Ribosomal oxygenases are structurally conserved from prokaryotes to humans.
Nature, 509, 2014
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5MMY
 | | Crystal structure of OXA10 with HEPES | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase OXA-10, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-12 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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5MOX
 | | OXA-10 Avibactam complex with bound CO2 | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase OXA-10, CARBON DIOXIDE, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-14 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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5N4T
 | | VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-L-tryptophan (Compound 4) | | Descriptor: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid, BENZOIC ACID, Beta-lactamase VIM-2, ... | | 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 (1.16 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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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: | 2024-01-17 | | 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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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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5MOZ
 | | OXA-10 Avibactam complex with bound Iodide | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase OXA-10, CHLORIDE ION, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-15 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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1QGF
 | | PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3R, 4S)N-PARA-TOLUENESULPHONYL-3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE | | Descriptor: | (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID, CALCIUM ION, ELASTASE, ... | | Authors: | Wilmouth, R.C, Kassamally, S, Westwood, N.J, Sheppard, R.J, Claridge, T.D.W, Wright, P.A, Pritchard, G.J, Schofield, C.J. | | Deposit date: | 1999-04-27 | | Release date: | 1999-12-29 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanistic insights into the inhibition of serine proteases by monocyclic lactams.
Biochemistry, 38, 1999
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2YBK
 | | JMJD2A COMPLEXED WITH R-2-HYDROXYGLUTARATE | | Descriptor: | (2R)-2-hydroxypentanedioic acid, CHLORIDE ION, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | | Authors: | Chowdhury, R, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2011-03-08 | | Release date: | 2011-04-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The oncometabolite 2-hydroxyglutarate inhibits histone lysine demethylases.
EMBO Rep., 12, 2011
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2YBP
 | | JMJD2A COMPLEXED WITH R-2-HYDROXYGLUTARATE AND HISTONE H3K36me3 PEPTIDE (30-41) | | Descriptor: | (2R)-2-hydroxypentanedioic acid, GLYCEROL, HISTONE H3.1T, ... | | Authors: | Chowdhury, R, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2011-03-09 | | Release date: | 2011-03-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | The oncometabolite 2-hydroxyglutarate inhibits histone lysine demethylases.
EMBO Rep., 12, 2011
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2YBS
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2XDV
 | | Crystal Structure of the Catalytic Domain of FLJ14393 | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, MANGANESE (II) ION, ... | | Authors: | Krojer, T, Muniz, J.R.C, Ng, S.S, Pilka, E, Guo, K, Pike, A.C.W, Filippakopoulos, P, Knapp, S, Kavanagh, K.L, Gileadi, O, Bunkoczi, G, Yue, W.W, Niesen, F, Sobott, F, Fedorov, O, Savitsky, P, Kochan, G, Daniel, M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U. | | Deposit date: | 2010-05-07 | | Release date: | 2010-05-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Ribosomal oxygenases are structurally conserved from prokaryotes to humans.
Nature, 510, 2014
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2BD8
 | | Porcine pancreatic elastase complexed with beta-casomorphin-7 and Arg-Phe at pH 5.0 (50 min soak) and immersed in pH 9 buffer for 30 seconds | | Descriptor: | ARGININE, CALCIUM ION, Elastase-1, ... | | Authors: | Liu, B, Schofield, C.J, Wilmouth, R.C. | | Deposit date: | 2005-10-20 | | Release date: | 2006-05-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural analyses on intermediates in serine protease catalysis
J.Biol.Chem., 281, 2006
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2BD5
 | | Porcine pancreatic elastase complexed with beta-casomorphin-7 and Lys-Ser at pH 5 and immersed in pH 9 buffer for 30 seconds | | Descriptor: | CALCIUM ION, Elastase-1, LYSINE, ... | | Authors: | Liu, B, Schofield, C.J, Wilmouth, R.C. | | Deposit date: | 2005-10-20 | | Release date: | 2006-05-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural analyses on intermediates in serine protease catalysis
J.Biol.Chem., 281, 2006
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2BD4
 | | Porcine pancreatic elastase complexed with beta-casomorphin-7 and Lys-Ser at pH 5.0 | | Descriptor: | CALCIUM ION, Elastase-1, LYSINE, ... | | Authors: | Liu, B, Schofield, C.J, Wilmouth, R.C. | | Deposit date: | 2005-10-20 | | Release date: | 2006-05-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural analyses on intermediates in serine protease catalysis
J.Biol.Chem., 281, 2006
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2BD9
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2BDB
 | | Porcine pancreatic elastase complexed with Asn-Pro-Ile and Ala-Ala at pH 5.0 | | Descriptor: | ALANINE, CALCIUM ION, Elastase-1, ... | | Authors: | Liu, B, Schofield, C.J, Wilmouth, R.C. | | Deposit date: | 2005-10-20 | | Release date: | 2006-05-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural analyses on intermediates in serine protease catalysis
J.Biol.Chem., 281, 2006
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