Author results

2XXZ
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CRYSTAL STRUCTURE OF THE HUMAN JMJD3 JUMONJI DOMAIN
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 6B, NICKEL (II) ION, SODIUM ION, ...
Authors:Che, K.H., Yue, W.W., Krojer, T., Muniz, J.R.C., Ng, S.S., Tumber, A., Daniel, M., Burgess-Brown, N., Savitsky, P., Ugochukwu, E., Filippakopoulos, P., Arrowsmith, C., Weigelt, J., Edwards, A., Bountra, C., Oppermann, U.
Deposit date:2010-11-12
Release date:2010-11-24
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of the Human Jmjd3 Jumonji Domain
To be Published
3RVH
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CRYSTAL STRUCTURE OF JMJD2A COMPLEXED WITH INHIBITOR
Descriptor:Lysine-specific demethylase 4A, NICKEL (II) ION, ZINC ION, ...
Authors:King, O.N.F., Maloney, D.J., Tumber, A., Rai, G., Jadhav, A., Clifton, I.J., Heightman, T.D., Simeonov, A., McDonough, M.A., Schofield, C.J.
Deposit date:2011-05-06
Release date:2012-05-09
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.251 Å)
Cite:Crystal Structure of JMJD2A Complexed with Inhibitor
To be Published
4FR4
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CRYSTAL STRUCTURE OF HUMAN SERINE/THREONINE-PROTEIN KINASE 32A (YANK1)
Descriptor:Serine/threonine-protein kinase 32A, STAUROSPORINE, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Elkins, J.M., Krojer, T., Mahajan, P., Goubin, S., Szklarz, M., Tumber, A., Wang, J., Savitsky, P., Shrestha, B., Daga, N., Picaud, S., Fedorov, O., Allerston, C.K., Latwiel, S.V.A., Vollmar, M., Canning, P., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2012-06-26
Release date:2012-07-18
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Crystal structure of human serine/threonine-protein kinase 32A (YANK1)
To be Published
5A1L
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CRYSTAL STRUCTURE OF JMJC DOMAIN OF HUMAN HISTONE DEMETHYLASE UTY WITH S21056A
Descriptor:UBIQUITOUSLY TRANSCRIBED TETRATRICOPEPTIDE REPEAT PROTEIN Y-LINKED TRANSCRIPT VARIANT 57, FE (II) ION, 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol, ...
Authors:Srikannathasan, V., Gileadi, C., Johansson, C., Krojer, T., Tumber, A., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Brennan, P., Oppermann, U.
Deposit date:2015-05-01
Release date:2015-06-17
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty with S21056A
To be Published
5A7Q
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 30
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, MANGANESE (II) ION, 2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, ...
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:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7N
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 43
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, MANGANESE (II) ION, ZINC ION, ...
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:2018-01-24
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7O
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 42
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, SULFATE ION, 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, ...
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:2018-01-24
Method:X-RAY DIFFRACTION (2.15 Å)
Cite: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
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, SULFATE ION, MANGANESE (II) ION, ...
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:2018-01-24
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7S
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 44
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, MANGANESE (II) ION, ZINC ION, ...
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:2018-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, SULFATE ION, 2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, ...
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:2018-01-24
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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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 40
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, SULFATE ION, MANGANESE (II) ION, ...
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:2018-01-24
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A3N
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CRYSTAL STRUCTURE OF HUMAN PLU-1 (JARID1B) IN COMPLEX WITH KDOAM25A
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 5B, ZINC ION, MANGANESE (II) ION, ...
Authors:Srikannathasan, V., Johansson, C., Gileadi, C., Nuzzi, A., Ruda, G.F., Kopec, J., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Brennan, P., Oppermann, U.
Deposit date:2015-06-02
Release date:2015-07-08
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Potent and Selective KDM5 Inhibitor Stops Cellular Demethylation of H3K4me3 at Transcription Start Sites and Proliferation of MM1S Myeloma Cells.
Cell Chem Biol, 24, 2017
5OX5
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH CCT6, A GSK1278863-RELATED COMPOUND
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, (6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)glycine, ...
Authors:Chowdhury, R., Thinnes, C.C., Schofield, C.J.
Deposit date:2017-09-06
Release date:2017-10-18
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.251 Å)
Cite:Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials.
Chem Sci, 8, 2017
5OX6
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH VADADUSTAT
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, Vadadustat, ...
Authors:Chowdhury, R., Zhang, D., Schofield, C.J.
Deposit date:2017-09-06
Release date:2017-10-18
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials.
Chem Sci, 8, 2017
5A3U
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HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) IN COMPLEX WITH 6-(5-OXO-4-(1H- 1,2,3-TRIAZOL-1-YL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)NICOTINIC ACID
Descriptor:EGL NINE HOMOLOG 1, MANGANESE (II) ION, 6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid
Authors:Chowdhury, R., Gomez-Perez, V., Schofield, C.J.
Deposit date:2015-06-03
Release date:2015-06-17
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Potent and Selective Triazole-Based Inhibitors of the Hypoxia-Inducible Factor Prolyl-Hydroxylases with Activity in the Murine Brain.
Plos One, 10, 2015
6QGV
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH A SPIRO[4.5]DECANONE INHIBITOR (JPHM-2-167)
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, 8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione, ...
Authors:Chowdhury, R., Holt-Martyn, J.P., Rahman, M.Z., Schofield, C.J.
Deposit date:2019-01-13
Release date:2020-02-05
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials
To be published
6ST3
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH 4-HYDROXY-N-(4-PHENOXYBENZYL)-2-(1H-PYRAZOL-1-YL)PYRIMIDINE-5-CARBOXAMIDE
Descriptor:Egl nine homolog 1, 4-oxidanyl-~{N}-[(4-phenoxyphenyl)methyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide, FORMIC ACID, ...
Authors:Chowdhury, R., Holt-Martyn, J.P., Schofield, C.J.
Deposit date:2019-09-10
Release date:2019-12-04
Last modified:2020-02-19
Method:X-RAY DIFFRACTION (2.426 Å)
Cite:Structure-Activity Relationship and Crystallographic Studies on 4-Hydroxypyrimidine HIF Prolyl Hydroxylase Domain Inhibitors.
Chemmedchem, 15, 2020
4URA
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 14A
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, 1,2-ETHANEDIOL, SULFATE ION, ...
Authors:Krojer, T., England, K.S., Vollmar, M., Crawley, L., Williams, E., Riesebos, E., Szykowska, A., Burgess-Brown, N., Oppermann, U., Brennan, P.E., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2014-06-27
Release date:2015-06-17
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Optimisation of a triazolopyridine based histone demethylase inhibitor yields a potent and selective KDM2A (FBXL11) inhibitor.
Medchemcomm, 5, 2014
5F2S
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 15
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid, ...
Authors:Le Bihan, Y.-V., Dempster, S., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F2W
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 16
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide, ...
Authors:Le Bihan, Y.-V., Dempster, S., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F32
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 40
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.-V., Dempster, S., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F37
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 58
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 3H-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.-V., Dempster, S., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F39
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 37
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.-V., Dempster, S., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F3C
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 52D
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.-V., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F3E
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 54A
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.-V., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016