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PDB: 436 件
5LSQ
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BU of 5lsq by Molmil
Ethylene Forming Enzyme from Pseudomonas syringae pv. phaseolicola - I222 crystal form
分子名称: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Ethylene Forming Enzyme, ...
著者Zhang, Z, McDonough, M.A, Schofield, C.J.
登録日2016-09-05
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural and stereoelectronic insights into oxygenase-catalyzed formation of ethylene from 2-oxoglutarate.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
8B2T
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BU of 8b2t by Molmil
SARS-CoV-2 Main Protease (Mpro) in complex with nirmatrelvir alkyne
分子名称: 3C-like proteinase nsp5, Nirmatrelvir (reacted form)
著者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.
登録日2022-09-14
公開日2023-02-22
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.893 Å)
主引用文献Alkyne Derivatives of SARS-CoV-2 Main Protease Inhibitors Including Nirmatrelvir Inhibit by Reacting Covalently with the Nucleophilic Cysteine.
J.Med.Chem., 66, 2023
5LCF
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BU of 5lcf by Molmil
VIM-2 metallo-beta-lactamase in complex with 3-oxo-2-phenylisoindoline-4-carboxylic acid (compound 30)
分子名称: 3-oxidanylidene-2-phenyl-1~{H}-isoindole-4-carboxylic acid, GLYCEROL, MAGNESIUM ION, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2016-06-21
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
5LE1
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BU of 5le1 by Molmil
VIM-2 metallo-beta-lactamase in complex with 2-(2-chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid (compound 16)
分子名称: 2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid, FORMIC ACID, GLYCEROL, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2016-06-29
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
5LUN
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BU of 5lun by Molmil
Ethylene Forming Enzyme from Pseudomonas syringae pv. phaseolicola - P1 ultra-high resolution crystal form in complex with iron, N-oxalylglycine and arginine
分子名称: 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, ARGININE, FE (III) ION, ...
著者McDonough, M.A, Zhang, Z, Schofield, C.J.
登録日2016-09-09
公開日2017-04-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献Structural and stereoelectronic insights into oxygenase-catalyzed formation of ethylene from 2-oxoglutarate.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
4IW3
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BU of 4iw3 by Molmil
Crystal structure of a Pseudomonas putida prolyl-4-hydroxylase (P4H) in complex with elongation factor Tu (EF-Tu)
分子名称: Elongation factor Tu-A, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Scotti, J.S, McDonough, M.A, Schofield, C.J.
登録日2013-01-23
公開日2014-01-29
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.697 Å)
主引用文献Human oxygen sensing may have origins in prokaryotic elongation factor Tu prolyl-hydroxylation
Proc.Natl.Acad.Sci.USA, 111, 2014
4J0Q
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BU of 4j0q by Molmil
Crystal structure of Pseudomonas putida elongation factor Tu (EF-Tu)
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Elongation factor Tu-A, ...
著者Scotti, J.S, McDonough, M.A, Schofield, C.J.
登録日2013-01-31
公開日2014-02-05
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.294 Å)
主引用文献Human oxygen sensing may have origins in prokaryotic elongation factor Tu prolyl-hydroxylation
Proc.Natl.Acad.Sci.USA, 111, 2014
4J25
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Crystal structure of a Pseudomonas putida prolyl-4-hydroxylase (P4H)
分子名称: MANGANESE (II) ION, N-OXALYLGLYCINE, Putative uncharacterized protein
著者Scotti, J.S, McDonough, M.A, Schofield, C.J.
登録日2013-02-04
公開日2014-02-05
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Human oxygen sensing may have origins in prokaryotic elongation factor Tu prolyl-hydroxylation
Proc.Natl.Acad.Sci.USA, 111, 2014
5N4T
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BU of 5n4t by Molmil
VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-L-tryptophan (Compound 4)
分子名称: (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, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2017-02-11
公開日2017-05-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
5NFO
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BU of 5nfo by Molmil
Human JMJD7 in complex with Mn and 2OG in the P21212 form
分子名称: 2-OXOGLUTARIC ACID, GLYCEROL, JmjC domain-containing protein 7, ...
著者Chowdhury, R, Markolovic, S, Schofield, C.J.
登録日2017-03-14
公開日2018-03-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.173 Å)
主引用文献(3S)-Lysyl hydroxylation of TRAFAC GTPases is catalyzed by the human Jumonji-C oxygenase JMJD7.
To Be Published
5NFN
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BU of 5nfn by Molmil
JMJD7 IN COMPLEX WITH MN AND 2OG IN THE H32 FORM
分子名称: 2-OXOGLUTARIC ACID, GLYCEROL, JmjC domain-containing protein 7, ...
著者Chowdhury, R, Markolovic, S, Schofield, C.J.
登録日2017-03-14
公開日2018-03-14
最終更新日2019-06-12
実験手法X-RAY DIFFRACTION (2.982 Å)
主引用文献(3S)-Lysyl hydroxylation of TRAFAC GTPases is catalyzed by the human Jumonji-C oxygenase JMJD7.
To Be Published
5N55
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BU of 5n55 by Molmil
mono-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan (Compound 2)
分子名称: (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan, Class B metallo-beta-lactamase, ZINC ION
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2017-02-13
公開日2017-05-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
5E9V
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BU of 5e9v by Molmil
Crystal structure of BRD9 bromodomain in complex with an indolizine ligand
分子名称: 1,2-ETHANEDIOL, 1-[1-(imidazo[1,2-a]pyridin-5-yl)-7-(morpholin-4-yl)indolizin-3-yl]ethanone, Bromodomain-containing protein 9
著者Tallant, C, Hay, D.A, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Schofield, C.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S.
登録日2015-10-15
公開日2015-10-28
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of BRD9 bromodomain in complex with an indolizine ligand
To Be Published
2WOK
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BU of 2wok by Molmil
Clavulanic acid biosynthesis oligopeptide binding protein 2 complexed with bradykinin
分子名称: CLAVULANIC ACID BIOSYNTHESIS OLIGOPEPTIDE BINDING PROTEIN 2, GLYCEROL, Kininogen-1
著者Mackenzie, A.K, Valegard, K, Iqbal, A, Caines, M.E.C, Kershaw, N.J, Jensen, S.E, Schofield, C.J, Andersson, I.
登録日2009-07-26
公開日2009-12-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structures of an oligopeptide-binding protein from the biosynthetic pathway of the beta-lactamase inhibitor clavulanic acid.
J. Mol. Biol., 396, 2010
2WWU
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BU of 2wwu by Molmil
Crystal structure of the catalytic domain of PHD finger protein 8
分子名称: ACETATE ION, NICKEL (II) ION, PHD FINGER PROTEIN 8, ...
著者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.
登録日2009-10-29
公開日2009-11-17
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Crystal structure of the PHF8 Jumonji domain, an Nepsilon-methyl lysine demethylase.
FEBS Lett., 584, 2010
4JHT
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BU of 4jht by Molmil
Crystal Structure of AlkB in complex with 5-carboxy-8-hydroxyquinoline (IOX1)
分子名称: 8-hydroxyquinoline-5-carboxylic acid, ACETATE ION, Alpha-ketoglutarate-dependent dioxygenase AlkB, ...
著者Aik, W.S, McDonough, M.A, Schofield, C.J.
登録日2013-03-05
公開日2013-06-26
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献5-Carboxy-8-hydroxyquinoline is a Broad Spectrum 2-Oxoglutarate Oxygenase Inhibitor which Causes Iron Translocation.
Chem Sci, 4, 2013
5NAI
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BU of 5nai by Molmil
mono-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-D-tryptophan (Compound 1)
分子名称: (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, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2017-02-28
公開日2017-05-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
2VD7
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BU of 2vd7 by Molmil
Crystal Structure of JMJD2A complexed with inhibitor Pyridine-2,4- dicarboxylic acid
分子名称: JMJC DOMAIN-CONTAINING HISTONE DEMETHYLATION PROTEIN 3A, NICKEL (II) ION, PYRIDINE-2,4-DICARBOXYLIC ACID, ...
著者Ng, S.S, von Delft, F, Pilka, E.S, Kavanagh, K.L, McDonough, M.A, Savitsky, P, Arrowsmith, C.H, Weigelt, J, Edwards, A, Sundstrom, M, Schofield, C.J, Oppermann, U.
登録日2007-10-01
公開日2007-11-27
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Inhibitor scaffolds for 2-oxoglutarate-dependent histone lysine demethylases.
J. Med. Chem., 51, 2008
5LM6
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BU of 5lm6 by Molmil
VIM-2 metallo-beta-lactamase in complex with 2-(3-fluoro-4-hydroxyphenyl)-3-oxoisoindoline-4-carboxylic acid (compound 35)
分子名称: 2-(3-fluoranyl-4-oxidanyl-phenyl)-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid, FORMIC ACID, Metallo-beta-lactamase VIM-2, ...
著者Li, G.-B, Brem, J, Someya, H, McDonough, M.A, Schofield, C.J.
登録日2016-07-29
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
2WOL
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BU of 2wol by Molmil
Clavulanic acid biosynthesis oligopeptide binding protein 2
分子名称: CLAVULANIC ACID BIOSYNTHESIS OLIGOPEPTIDE BINDING PROTEIN 2, GLYCEROL
著者MacKenzie, A.K, Valegard, K, Iqbal, A, Caines, M.E.C, Kershaw, N.J, Jensen, S.E, Schofield, C.J, Andersson, I.
登録日2009-07-27
公開日2009-12-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Crystal Structures of an Oligopeptide-Binding Protein from the Biosynthetic Pathway of the Beta-Lactamase Inhibitor Clavulanic Acid.
J.Mol.Biol., 396, 2010
5N4S
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BU of 5n4s by Molmil
VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-D-tryptophan (Compound 3)
分子名称: (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, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2017-02-11
公開日2017-05-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
5N58
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BU of 5n58 by Molmil
di-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-D-tryptophan (Compound 1)
分子名称: (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, ...
著者Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J.
登録日2017-02-13
公開日2017-05-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.957 Å)
主引用文献Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
5MOF
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BU of 5mof by Molmil
Ethylene Forming Enzyme from Pseudomonas syringae pv. phaseolicola - I222 crystal form in complex with manganese and 2-oxoglutarate
分子名称: 2-OXOGLUTARIC ACID, 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, CHLORIDE ION, ...
著者McDonough, M.A, Zhang, Z, Schofield, C.J.
登録日2016-12-14
公開日2017-04-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structural and stereoelectronic insights into oxygenase-catalyzed formation of ethylene from 2-oxoglutarate.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
4JAA
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BU of 4jaa by Molmil
Factor inhibiting HIF-1 alpha in complex with consensus ankyrin repeat domain-(d)LEU peptide
分子名称: CONSENSUS ANKYRIN REPEAT DOMAIN-(d)LEU, Hypoxia-inducible factor 1-alpha inhibitor, N-OXALYLGLYCINE, ...
著者Scotti, J.S, Ge, W, McDonough, M.A, Schofield, C.J.
登録日2013-02-18
公開日2014-02-19
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Structure of an oxygenase in complex with substrate
To be Published
2WOP
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BU of 2wop by Molmil
Clavulanic acid biosynthesis oligopeptide binding protein 2 complexed with arginine
分子名称: ACETATE ION, ARGININE, CLAVULANIC ACID BIOSYNTHESIS OLIGOPEPTIDE BINDING PROTEIN 2, ...
著者MacKenzie, A.K, Valegard, K, Iqbal, A, Caines, M.E.C, Kershaw, N.J, Jensen, S.E, Schofield, C.J, Andersson, I.
登録日2009-07-27
公開日2009-12-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal Structures of an Oligopeptide-Binding Protein from the Biosynthetic Pathway of the Beta-Lactamase Inhibitor Clavulanic Acid.
J.Mol.Biol., 396, 2010

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