Author results

2JEW
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CRYSTAL STRUCTURE OF ((2S)-5-AMINO-2-((1-N-PROPYL-1H-IMIDAZOL-4-YL) METHYL)PENTANOIC ACID) UK396,082 A TAFIA INHIBITOR, BOUND TO ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASEB
Descriptor:CARBOXYPEPTIDASE B, ZINC ION, (2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTANOIC ACID
Authors:Brown, D.G., Moore, R.S.
Deposit date:2007-01-24
Release date:2007-11-20
Last modified:2017-12-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of potent & selective inhibitors of activated thrombin-activatable fibrinolysis inhibitor for the treatment of thrombosis.
J. Med. Chem., 50, 2007
2X6D
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AURORA-A BOUND TO AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, SULFATE ION, 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-02-17
Release date:2010-07-07
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.796 Å)
Cite:Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
2X6E
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AURORA-A BOUND TO AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-02-17
Release date:2010-07-07
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
2XOC
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C-TERMINAL CYSTEINE-RICH DOMAIN OF HUMAN CHFR BOUND TO MADPR
Descriptor:E3 UBIQUITIN-PROTEIN LIGASE CHFR, ZINC ION, TRIETHYLENE GLYCOL, ...
Authors:Oberoi, J., Bayliss, R.
Deposit date:2010-08-11
Release date:2010-09-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structural Basis of Poly(Adp-Ribose) Recognition by the Multizinc Binding Domain of Checkpoint with Forkhead-Associated and Ring Domains (Chfr).
J.Biol.Chem., 285, 2010
2XOY
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C-TERMINAL CYSTEINE-RICH DOMAIN OF HUMAN CHFR BOUND TO P(1),P(2)- DIADENOSINE-5'-PYROPHOSPHATE
Descriptor:E3 UBIQUITIN-PROTEIN LIGASE CHFR, ZINC ION, ADENOSINE MONOPHOSPHATE, ...
Authors:Oberoi, J., Bayliss, R.
Deposit date:2010-08-24
Release date:2010-09-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural Basis of Poly(Adp-Ribose) Recognition by the Multizinc Binding Domain of Checkpoint with Forkhead-Associated and Ring Domains (Chfr).
J.Biol.Chem., 285, 2010
2XOZ
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C-TERMINAL CYSTEINE RICH DOMAIN OF HUMAN CHFR BOUND TO AMP
Descriptor:E3 UBIQUITIN-PROTEIN LIGASE CHFR, ZINC ION, ADENOSINE MONOPHOSPHATE
Authors:Oberoi, J., Bayliss, R.
Deposit date:2010-08-24
Release date:2010-09-29
Last modified:2012-03-07
Method:X-RAY DIFFRACTION (2.374 Å)
Cite:Structural Basis of Poly(Adp-Ribose) Recognition by the Multizinc Binding Domain of Checkpoint with Forkhead-Associated and Ring Domains (Chfr).
J.Biol.Chem., 285, 2010
2XP0
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C-TERMINAL CYSTEINE-RICH DOMAIN OF HUMAN CHFR
Descriptor:E3 UBIQUITIN-PROTEIN LIGASE CHFR, ZINC ION
Authors:Oberoi, J., Bayliss, R.
Deposit date:2010-08-24
Release date:2010-09-29
Last modified:2012-09-05
Method:X-RAY DIFFRACTION (1.978 Å)
Cite:Structural Basis of Poly(Adp-Ribose) Recognition by the Multizinc Binding Domain of Checkpoint with Forkhead-Associated and Ring Domains (Chfr).
J.Biol.Chem., 285, 2010
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
5F3G
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 53A
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[4-[(4-chlorophenyl)methyl]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 (2.5 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
5F3I
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 54J
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-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 (2.24 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
5F5A
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CRYSTAL STRUCTURE OF HUMAN JMJD2D COMPLEXED WITH KDOAM16
Descriptor:Lysine-specific demethylase 4D, ZINC ION, NICKEL (II) ION, ...
Authors:Krojer, T., Vollmar, M., Crawley, L., Bradley, A.R., Szykowska, A., Ruda, G.F., Yang, H., Burgess-Brown, N., Brennan, P., Bountra, C., Arrowsmith, C.H., Edwards, A., Oppermann, U., von Delft, F., Structural Genomics Consortium (SGC)
Deposit date:2015-12-04
Release date:2015-12-16
Last modified:2016-09-14
Method:X-RAY DIFFRACTION (1.41 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
5F5C
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CRYSTAL STRUCTURE OF HUMAN JMJD2D COMPLEXED WITH KDOPP7
Descriptor:Lysine-specific demethylase 4D, ZINC ION, NICKEL (II) ION, ...
Authors:Krojer, T., Vollmar, M., Crawley, L., Bradley, A.R., Szykowska, A., Ruda, G.F., Yang, H., Burgess-Brown, N., Brennan, P., Bountra, C., Arrowsmith, C.H., Edwards, A., Oppermann, U., von Delft, F., Structural Genomics Consortium (SGC)
Deposit date:2015-12-04
Release date:2015-12-30
Last modified:2016-09-14
Method:X-RAY DIFFRACTION (1.88 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
5F5I
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CRYSTAL STRUCTURE OF HUMAN JMJD2A COMPLEXED WITH KDOOA011340
Descriptor:Lysine-specific demethylase 4A, NICKEL (II) ION, ZINC ION, ...
Authors:Krojer, T., Vollmar, M., Crawley, L., Szykowska, A., Gileadi, C., Johansson, C., England, K., Yang, H., Burgess-Brown, N., Brennan, P., Bountra, C., Arrowsmith, C.H., Edwards, A., Oppermann, U., von Delft, F., Structural Genomics Consortium (SGC)
Deposit date:2015-12-04
Release date:2015-12-30
Last modified:2016-09-14
Method:X-RAY DIFFRACTION (2.63 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
5FPL
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CRYSTAL STRUCTURE OF HUMAN JARID1B IN COMPLEX WITH CCT363901
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 5B, ZINC ION, MANGANESE (II) ION, ...
Authors:Srikannathasan, V., Yann-Vai, L.B., Nowak, R., Johansson, C., Gileadi, C., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Brennan, P., Huber, K., Oppermann, U.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.35 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
6H3K
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INTRODUCTION OF A METHYL GROUP CURBS METABOLISM OF PYRIDO[3,4-D]PYRIMIDINE MPS1 INHIBITORS AND ENABLES THE DISCOVERY OF THE PHASE 1 CLINICAL CANDIDATE BOS172722.
Descriptor:Dual specificity protein kinase TTK, ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL
Authors:Woodward, H.L., Hoelder, S.
Deposit date:2018-07-19
Release date:2018-09-19
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Introduction of a Methyl Group Curbs Metabolism of Pyrido[3,4- d]pyrimidine Monopolar Spindle 1 (MPS1) Inhibitors and Enables the Discovery of the Phase 1 Clinical Candidate N2-(2-Ethoxy-4-(4-methyl-4 H-1,2,4-triazol-3-yl)phenyl)-6-methyl- N8-neopentylpyrido[3,4- d]pyrimidine-2,8-diamine (BOS172722).
J. Med. Chem., 61, 2018
2XNE
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STRUCTURE OF AURORA-A BOUND TO AN IMIDAZOPYRAZINE INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-08-02
Release date:2010-09-22
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Bioorg. Med. Chem. Lett., 20, 2010
2XNG
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STRUCTURE OF AURORA-A BOUND TO A SELECTIVE IMIDAZOPYRAZINE INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-08-02
Release date:2010-09-22
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.605 Å)
Cite:Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Bioorg. Med. Chem. Lett., 20, 2010
4XWY
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CRYSTAL STRUCTURE OF HUMAN SEPIAPTERIN REDUCTASE IN COMPLEX WITH AN N-ACETYLSEROTININ ANALOGUE
Descriptor:Sepiapterin reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide, ...
Authors:Johnsson, K., Hovius, R., Gorszka, K.I., Pojer, F.
Deposit date:2015-01-29
Release date:2015-07-01
Last modified:2015-11-25
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Reduction of Neuropathic and Inflammatory Pain through Inhibition of the Tetrahydrobiopterin Pathway.
Neuron, 86, 2015
6H1H
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CRYSTAL STRUCTURE OF HUMAN PIRIN IN COMPLEX WITH COMPOUND 7 (PLX4720)
Descriptor:Pirin, FE (III) ION, [3-azanyl-2,6-bis(fluoranyl)phenyl]-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)methanone, ...
Authors:Ali, S., Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-11
Release date:2018-11-28
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Privileged Structures and Polypharmacology within and between Protein Families.
ACS Med Chem Lett, 9, 2018