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PDB: 65 件
5A7Q
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Crystal structure of human JMJD2A in complex with compound 30
分子名称: 1,2-ETHANEDIOL, 2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, CHLORIDE ION, ...
著者Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Dixon-Clarke, S, MacKenzie, A, Nowak, R, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U.
登録日2015-07-09
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
8UF5
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Catalytic domain of GtfB in complex with inhibitor G43
分子名称: 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ...
著者Schormann, N, Deivanayagam, C, Velu, S.
登録日2023-10-03
公開日2023-10-18
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-Based Discovery of Small Molecule Inhibitors of Cariogenic Virulence.
Sci Rep, 7, 2017
8FG8
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Catalytic domain of GtfB in complex with inhibitor 2-[(2,4,5-Trihydroxyphenyl)methylidene]-1-benzofuran-3-one
分子名称: (2Z)-2-[(2,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ...
著者Schormann, N, Deivanayagam, C, Velu, S.
登録日2022-12-12
公開日2023-06-14
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Hydrogel-Encapsulated Biofilm Inhibitors Abrogate the Cariogenic Activity of Streptococcus mutans .
J.Med.Chem., 66, 2023
4V11
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Structure of Synaptotagmin-1 with SV2A peptide phosphorylated at Thr84
分子名称: CALCIUM ION, GLYCEROL, SYNAPTIC VESICLE GLYCOPROTEIN 2A, ...
著者Zhang, N, Gordon, S.L, Fritsch, M.J, Esoof, N, Campbell, D, Gourlay, R, Velupillai, S, Macartney, T, Peggie, M, vanAalten, D.M.F, Cousin, M.A, Alessi, D.R.
登録日2014-09-22
公開日2015-02-25
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Phosphorylation of Synaptic Vesicle Protein 2A at Thr84 by Casein Kinase 1 Family Kinases Controls the Specific Retrieval of Synaptotagmin-1.
J.Neurosci., 35, 2015
5LF8
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Human Nucleoside diphosphate-linked moiety X motif 17 (NUDT17)
分子名称: ETHYL MERCURY ION, Nucleoside diphosphate-linked moiety X motif 17, PHOSPHATE ION
著者Mathea, S, Tallant, C, Salah, E, Wang, D, Velupillai, S, Nowak, R, Oerum, S, Krojer, T, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC)
登録日2016-06-30
公開日2017-08-16
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.56 Å)
主引用文献Human Nucleoside diphosphate-linked moiety X motif 17 (NUDT17)
To Be Published
5MKV
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Crystal Structure of Human Dihydropyrimidinease-like 2 (DPYSL2A)/Collapsin Response Mediator Protein (CRMP2) residues 13-516
分子名称: 1,2-ETHANEDIOL, Dihydropyrimidinase-related protein 2
著者Sethi, R, Zheng, Y, Krojer, T, Velupillai, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ahmed, A.A, von Delft, F.
登録日2016-12-05
公開日2017-02-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation.
Nat Commun, 9, 2018
5MLE
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Crystal Structure of Human Dihydropyrimidinease-like 2 (DPYSL2A)/Collapsin Response Mediator Protein (CRMP2 13-516) Mutant Y479E/Y499E
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dihydropyrimidinase-related protein 2, ...
著者Sethi, R, Zheng, Y, Talon, R, Velupillai, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ahmed, A.A, von Delft, F.
登録日2016-12-06
公開日2017-02-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation.
Nat Commun, 9, 2018
5L76
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Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in apo form)
分子名称: 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, mitochondrial, ...
著者Kopec, J, Pena, I.A, Rembeza, E, Strain-Damerell, C, Chalk, R, Borkowska, O, Goubin, S, Velupillai, S, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Arruda, P, Yue, W.W.
登録日2016-06-02
公開日2017-05-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.57 Å)
主引用文献Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in apo form)
To Be Published
5MP0
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Human m7GpppN-mRNA Hydrolase (DCP2, NUDT20) Catalytic Domain
分子名称: 1,2-ETHANEDIOL, m7GpppN-mRNA hydrolase
著者Mathea, S, Salah, E, Velupillai, S, Tallant, C, Pike, A.C.W, Bushell, S.R, Faust, B, Wang, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Huber, K.
登録日2016-12-15
公開日2017-06-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Human m7GpppN-mRNA Hydrolase (DCP2, NUDT20) Catalytic Domain
To Be Published
5DA3
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BU of 5da3 by Molmil
Crystal structure of PTK6 Kinase domain with inhibitor
分子名称: (2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone, GLYCEROL, Protein-tyrosine kinase 6
著者Thakur, M.K, Birudukota, S, Swaminathan, S, Battula, S.K, Vadivelu, S, Tyagi, R, Gosu, R.
登録日2015-08-19
公開日2016-08-24
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Co-crystal structures of PTK6: With Dasatinib at 2.24 angstrom , with novel imidazo[1,2-a]pyrazin-8-amine derivative inhibitor at 1.70 angstrom resolution
Biochem. Biophys. Res. Commun., 482, 2017
5O1O
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Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain with proline bound.
分子名称: 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, mitochondrial, ...
著者Kopec, J, Rembeza, E, Pena, I.A, Mathea, S, Velupillai, S, Strain-Damerell, C, Goubin, S, Kupinska, K, Talon, R, Collins, P, Krojer, T, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, von Delft, F, Arruda, P, Yue, W.W.
登録日2017-05-18
公開日2017-06-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain with proline bound.
To Be Published
5NLB
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Crystal structure of human CUL3 N-terminal domain bound to KEAP1 BTB and 3-box
分子名称: Cullin-3, Kelch-like ECH-associated protein 1
著者Adamson, R, Krojer, T, Pinkas, D.M, Bartual, S.G, Burgess-Brown, N.A, Borkowska, O, Chalk, R, Newman, J.A, Kopec, J, Dixon-Clarke, S.E, Mathea, S, Sethi, R, Velupillai, S, Mackinnon, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
登録日2017-04-04
公開日2017-04-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.45 Å)
主引用文献Structural and biochemical characterization establishes a detailed understanding of KEAP1-CUL3 complex assembly.
Free Radic Biol Med, 204, 2023
5A80
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Crystal structure of human JMJD2A in complex with compound 40
分子名称: 1,2-ETHANEDIOL, 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ...
著者Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U.
登録日2015-07-11
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7P
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Crystal structure of human JMJD2A in complex with compound 36
分子名称: 1,2-ETHANEDIOL, 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ...
著者Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U.
登録日2015-07-09
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
1XDA
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BU of 1xda by Molmil
STRUCTURE OF INSULIN
分子名称: CHLORIDE ION, FATTY ACID ACYLATED INSULIN, MYRISTIC ACID, ...
著者Whittingham, J.L, Havelund, S, Jonassen, I.
登録日1996-12-18
公開日1997-07-07
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of a prolonged-acting insulin with albumin-binding properties.
Biochemistry, 36, 1997
5A7O
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Crystal structure of human JMJD2A in complex with compound 42
分子名称: 1,2-ETHANEDIOL, 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ...
著者Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Pinkas, D.M, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U.
登録日2015-07-09
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5L78
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Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in NAD+ bound form)
分子名称: 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, mitochondrial, ...
著者Kopec, J, Pena, I.A, Rembeza, E, Strain-Damerell, C, Chalk, R, Borkowska, O, Goubin, S, Velupillai, S, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Arruda, P, Yue, W.W.
登録日2016-06-02
公開日2017-05-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in NAD+ bound form)
To Be Published
6H50
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Crystal structure of human KDM5B in complex with compound 34a
分子名称: 1,2-ETHANEDIOL, 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
著者Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M.
登録日2018-07-23
公開日2019-06-12
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4Z
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Crystal structure of human KDM5B in complex with compound 16a
分子名称: 1,2-ETHANEDIOL, 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
著者Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M.
登録日2018-07-23
公開日2019-06-12
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
5A7S
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Crystal structure of human JMJD2A in complex with compound 44
分子名称: 1,2-ETHANEDIOL, 2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ...
著者Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U.
登録日2015-07-09
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7W
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Crystal structure of human JMJD2A in complex with compound 35
分子名称: 1,2-ETHANEDIOL, 2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ...
著者Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U.
登録日2015-07-10
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5O1P
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Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase.
分子名称: 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, mitochondrial, ...
著者Kopec, J, Rembeza, E, Pena, I.A, Williams, E, Velupillai, S, Kupinska, K, Strain-Damerell, C, Goubin, S, Talon, R, Collins, P, Krojer, T, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, von Delft, F, Arruda, P, Yue, W.W.
登録日2017-05-18
公開日2017-06-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase.
To Be Published
6H51
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Crystal structure of human KDM5B in complex with compound 34f
分子名称: 1,2-ETHANEDIOL, 8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
著者Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M.
登録日2018-07-23
公開日2019-06-12
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H52
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Crystal structure of human KDM5B in complex with compound 34g
分子名称: 1,2-ETHANEDIOL, 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
著者Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M.
登録日2018-07-23
公開日2019-06-12
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
1UZ9
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Crystallographic and solution studies of N-lithocholyl insulin: a new generation of prolonged-acting insulins.
分子名称: (2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-OXOHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL}AMINO)HEXANOIC ACID, CHLORIDE ION, INSULIN, ...
著者Whittingham, J.L, Jonassen, I, Havelund, S, Roberts, S.M, Dodson, E.J, Verma, C.S, Wilkinson, A.J, Dodson, G.G.
登録日2004-03-08
公開日2005-03-03
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystallographic and Solution Studies of N-Lithocholyl Insulin: A New Generation of Prolonged-Acting Human Insulins
Biochemistry, 43, 2004

 

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