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5A7Q
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BU of 5a7q by Molmil
Crystal structure of human JMJD2A in complex with compound 30
Descriptor: 1,2-ETHANEDIOL, 2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, CHLORIDE ION, ...
Authors: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.
Deposit date:2015-07-09
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
4V11
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BU of 4v11 by Molmil
Structure of Synaptotagmin-1 with SV2A peptide phosphorylated at Thr84
Descriptor: CALCIUM ION, GLYCEROL, SYNAPTIC VESICLE GLYCOPROTEIN 2A, ...
Authors: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.
Deposit date:2014-09-22
Release date:2015-02-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite: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
5L76
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BU of 5l76 by Molmil
Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in apo form)
Descriptor: 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, mitochondrial, ...
Authors: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.
Deposit date:2016-06-02
Release date:2017-05-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in apo form)
To Be Published
5A7S
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BU of 5a7s by Molmil
Crystal structure of human JMJD2A in complex with compound 44
Descriptor: 1,2-ETHANEDIOL, 2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ...
Authors: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.
Deposit date:2015-07-09
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7P
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BU of 5a7p by Molmil
Crystal structure of human JMJD2A in complex with compound 36
Descriptor: 1,2-ETHANEDIOL, 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ...
Authors: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.
Deposit date:2015-07-09
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7W
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BU of 5a7w by Molmil
Crystal structure of human JMJD2A in complex with compound 35
Descriptor: 1,2-ETHANEDIOL, 2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ...
Authors: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.
Deposit date:2015-07-10
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A80
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BU of 5a80 by Molmil
Crystal structure of human JMJD2A in complex with compound 40
Descriptor: 1,2-ETHANEDIOL, 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ...
Authors: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.
Deposit date:2015-07-11
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7O
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BU of 5a7o by Molmil
Crystal structure of human JMJD2A in complex with compound 42
Descriptor: 1,2-ETHANEDIOL, 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ...
Authors: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.
Deposit date:2015-07-09
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7N
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BU of 5a7n by Molmil
Crystal structure of human JMJD2A in complex with compound 43
Descriptor: 1,2-ETHANEDIOL, 2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ...
Authors: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, Williams, E, Riesebos, E, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U.
Deposit date:2015-07-09
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
6H4Z
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BU of 6h4z by Molmil
Crystal structure of human KDM5B in complex with compound 16a
Descriptor: 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, ...
Authors:Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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
6H50
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BU of 6h50 by Molmil
Crystal structure of human KDM5B in complex with compound 34a
Descriptor: 1,2-ETHANEDIOL, 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.19 Å)
Cite: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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BU of 6h52 by Molmil
Crystal structure of human KDM5B in complex with compound 34g
Descriptor: 1,2-ETHANEDIOL, 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.14 Å)
Cite: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
6H51
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BU of 6h51 by Molmil
Crystal structure of human KDM5B in complex with compound 34f
Descriptor: 1,2-ETHANEDIOL, 8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.21 Å)
Cite: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
5QOT
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BU of 5qot by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1592710382
Descriptor: 1,2-ETHANEDIOL, 1-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide, ACETATE ION, ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QP8
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BU of 5qp8 by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with PB1787571279
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QOS
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BU of 5qos by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1187701032
Descriptor: (3S)-N-(pyrimidin-2-yl)azepan-3-amine, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QOK
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BU of 5qok by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000294a
Descriptor: 1,2-ETHANEDIOL, 8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2-one, ACETATE ION, ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QOI
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BU of 5qoi by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000213a
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QP9
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BU of 5qp9 by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z100435060
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QOJ
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BU of 5qoj by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOCR000171b
Descriptor: 1,2-ETHANEDIOL, 2-(thiophen-2-yl)-1H-imidazole, ACETATE ION, ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QP3
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BU of 5qp3 by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1494850193
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QOH
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BU of 5qoh by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with XST00000847b
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QP1
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BU of 5qp1 by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1190363272
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QOP
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BU of 5qop by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with NUOOA000023a
Descriptor: (azepan-1-yl)(4-methoxyphenyl)methanone, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QOW
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PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2895259675
Descriptor: 1,2-ETHANEDIOL, 5-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide, ACETATE ION, ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-03-21
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:PanDDA analysis group deposition
To Be Published

 

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