1AKW
 
 | | G61L OXIDIZED FLAVODOXIN MUTANT | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | | Authors: | Mccarthy, A, Walsh, M, Higgins, T. | | Deposit date: | 1997-05-27 | | Release date: | 1998-05-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Modulation of the redox potentials of FMN in Desulfovibrio vulgaris flavodoxin: thermodynamic properties and crystal structures of glycine-61 mutants.
Biochemistry, 37, 1998
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1AKT
 | | G61N OXIDIZED FLAVODOXIN MUTANT | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | | Authors: | Mccarthy, A, Walsh, M, Higgins, T. | | Deposit date: | 1997-05-27 | | Release date: | 1998-05-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Modulation of the redox potentials of FMN in Desulfovibrio vulgaris flavodoxin: thermodynamic properties and crystal structures of glycine-61 mutants.
Biochemistry, 37, 1998
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5FD5
 | | manganese uptake regulator | | Descriptor: | 1,2-ETHANEDIOL, Ferric uptake regulation protein, SULFATE ION | | Authors: | Bellini, D, Lebedev, A, Keegan, R, Walsh, M.A. | | Deposit date: | 2015-12-15 | | Release date: | 2016-12-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structure of an apo metal-free manganese uptake regulator, mur
To Be Published
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5FD6
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5O5C
 | | The crystal structure of DfoJ, the desferrioxamine biosynthetic pathway lysine decarboxylase from the fire blight disease pathogen Erwinia amylovora | | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Putative decarboxylase involved in desferrioxamine biosynthesis | | Authors: | Salomone-Stagni, M, Bartho, J.D, Polsinelli, I, Bellini, D, Walsh, M.A, Demitri, N, Benini, S. | | Deposit date: | 2017-06-01 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A complete structural characterization of the desferrioxamine E biosynthetic pathway from the fire blight pathogen Erwinia amylovora.
J. Struct. Biol., 202, 2018
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5O8R
 | | The crystal structure of DfoA bound to FAD and NADP; the desferrioxamine biosynthetic pathway cadaverine monooxygenase from the fire blight disease pathogen Erwinia amylovora | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, L-lysine 6-monooxygenase involved in desferrioxamine biosynthesis, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Salomone-Stagni, M, Bartho, J.D, Polsinelli, I, Bellini, D, Walsh, M.A, Demitri, N, Benini, S. | | Deposit date: | 2017-06-14 | | Release date: | 2018-02-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A complete structural characterization of the desferrioxamine E biosynthetic pathway from the fire blight pathogen Erwinia amylovora.
J. Struct. Biol., 202, 2018
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5O8P
 | | The crystal structure of DfoA bound to FAD, the desferrioxamine biosynthetic pathway cadaverine monooxygenase from the fire blight disease pathogen Erwinia amylovora | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, L-lysine 6-monooxygenase involved in desferrioxamine biosynthesis | | Authors: | Salomone-Stagni, M, Bartho, J.D, Polsinelli, I, Bellini, D, Walsh, M.A, Demitri, N, Benini, S. | | Deposit date: | 2017-06-14 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | A complete structural characterization of the desferrioxamine E biosynthetic pathway from the fire blight pathogen Erwinia amylovora.
J.Struct.Biol., 202, 2018
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2YA5
 | | Crystal structure of Streptococcus pneumoniae NanA (TIGR4) in complex with sialic acid | | Descriptor: | CHLORIDE ION, FORMIC ACID, N-acetyl-alpha-neuraminic acid, ... | | Authors: | Gut, H, Xu, G, Taylor, G.L, Walsh, M.A. | | Deposit date: | 2011-02-18 | | Release date: | 2011-04-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for Streptococcus Pneumoniae Nana Inhibition by Influenza Antivirals Zanamivir and Oseltamivir Carboxylate.
J.Mol.Biol., 409, 2011
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2YA7
 | | Crystal structure of Streptococcus pneumoniae NanA (TIGR4) in complex with Zanamivir | | Descriptor: | CHLORIDE ION, NEURAMINIDASE A, ZANAMIVIR | | Authors: | Gut, H, Xu, G, Taylor, G.L, Walsh, M.A. | | Deposit date: | 2011-02-18 | | Release date: | 2011-04-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural Basis for Streptococcus Pneumoniae Nana Inhibition by Influenza Antivirals Zanamivir and Oseltamivir Carboxylate.
J.Mol.Biol., 409, 2011
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5O7O
 | | The crystal structure of DfoC, the desferrioxamine biosynthetic pathway acetyltransferase/Non-Ribosomal Peptide Synthetase (NRPS)-Independent Siderophore (NIS) from the fire blight disease pathogen Erwinia amylovora | | Descriptor: | Desferrioxamine siderophore biosynthesis protein dfoC | | Authors: | Salomone-Stagni, M, Bartho, J.D, Polsinelli, I, Bellini, D, Walsh, M.A, Demitri, N, Benini, S. | | Deposit date: | 2017-06-09 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | A complete structural characterization of the desferrioxamine E biosynthetic pathway from the fire blight pathogen Erwinia amylovora.
J. Struct. Biol., 202, 2018
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5O3Z
 | | Crystal structure of Sorbitol-6-Phosphate 2-dehydrogenase SrlD from Erwinia amylovora | | Descriptor: | CHLORIDE ION, Sorbitol-6-phosphate dehydrogenase | | Authors: | Salomone-Stagni, M, Bartho, J.D, Bellini, D, Walsh, M.A, Benini, S. | | Deposit date: | 2017-05-25 | | Release date: | 2018-06-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structural and functional analysis of Erwinia amylovora SrlD. The first crystal structure of a sorbitol-6-phosphate 2-dehydrogenase.
J.Struct.Biol., 203, 2018
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2YA4
 | | Crystal structure of Streptococcus pneumoniae NanA (TIGR4) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Gut, H, Xu, G, Taylor, G.L, Walsh, M.A. | | Deposit date: | 2011-02-18 | | Release date: | 2011-04-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis for Streptococcus Pneumoniae Nana Inhibition by Influenza Antivirals Zanamivir and Oseltamivir Carboxylate.
J.Mol.Biol., 409, 2011
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5REC
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1587220559 | | Descriptor: | 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RER
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102615 | | Descriptor: | 1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFB
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1271660837 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFR
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169 | | Descriptor: | 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RGJ
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425) | | Descriptor: | (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-04-07 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RGP
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102628 (Mpro-x0771) | | Descriptor: | 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-04-07 | | Release date: | 2020-04-15 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RH4
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1530425063 (Mpro-x2659) | | Descriptor: | (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-05-15 | | Release date: | 2020-05-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
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5REH
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z111507846 | | Descriptor: | 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5REX
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102287 | | Descriptor: | 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RF6
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1348371854 | | Descriptor: | 3C-like proteinase, 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RL3
 | | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-39 (Mpro-x3117) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-08-05 | | Release date: | 2020-12-02 | | Last modified: | 2021-07-07 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
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5RFK
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102575 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(1-acetylpiperidin-4-yl)benzamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RG2
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025058 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-18 | | Release date: | 2020-04-15 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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