Author results

4QO9
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MST3 IN COMPLEX WITH DANUSERTIB
Descriptor:SERINE/THREONINE-PROTEIN KINASE 24, TRIETHYLENE GLYCOL, 1,2-ETHANEDIOL, ...
Authors:Olesen, S.H., Watts, C., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2014-06-19
Release date:2015-07-29
Last modified:2016-06-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
4QZS
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN 3-FLUORO TYROSINE-LABELED BRD4 IN COMPLEX WITH JQ1
Descriptor:Bromodomain-containing protein 4, (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, ...
Authors:Ember, S.W., Schonbrunn, E.
Deposit date:2014-07-28
Release date:2014-10-29
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Fluorinated aromatic amino acids are sensitive (19)f NMR probes for bromodomain-ligand interactions.
Acs Chem.Biol., 9, 2014
5F5Z
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH MA2-014
Descriptor:Bromodomain-containing protein 4, 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide, 1,2-ETHANEDIOL
Authors:Ember, S.W., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2015-12-04
Release date:2017-04-05
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
5F60
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH SG3-014
Descriptor:Bromodomain-containing protein 4, ~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide, DI(HYDROXYETHYL)ETHER, ...
Authors:Ember, S.W., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2015-12-04
Release date:2017-02-08
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
5F61
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH MA4-022-1
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
Authors:Ember, S.W., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2015-12-04
Release date:2017-02-08
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
5F62
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH MA4-022-2
Descriptor:Bromodomain-containing protein 4, ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide, 1,2-ETHANEDIOL
Authors:Ember, S.W., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2015-12-04
Release date:2017-02-08
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
5F63
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH SG3-179
Descriptor:Bromodomain-containing protein 4, 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, 1,2-ETHANEDIOL
Authors:Ember, S.W., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2015-12-04
Release date:2017-02-08
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
5KDH
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR
Descriptor:Bromodomain-containing protein 4, (5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione, 1,2-ETHANEDIOL, ...
Authors:Zhu, J.-Y., Schonbrunn, E.
Deposit date:2016-06-08
Release date:2017-08-02
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen.
J. Med. Chem., 60, 2017
5KJ0
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH DB-1-264-2
Descriptor:Bromodomain-containing protein 4, 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide, 1,2-ETHANEDIOL
Authors:Zhu, J.-Y., Ember, S.W., Schonbrunn, E.
Deposit date:2016-06-17
Release date:2017-08-09
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Assessment of Bromodomain Target Engagement by a Series of BI2536 Analogues with Miniaturized BET-BRET.
ChemMedChem, 11, 2016
5TI2
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 7635936
Descriptor:Bromodomain-containing protein 4, 3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, 1,2-ETHANEDIOL
Authors:Zhu, J.-Y., Ember, S.W.J., SCHONBRUNN, E.
Deposit date:2016-09-30
Release date:2017-08-09
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5TI3
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17503468
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
Authors:Zhu, J.-Y., Ember, S.W.J., SCHONBRUNN, E.
Deposit date:2016-09-30
Release date:2017-08-09
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.703 Å)
Cite:Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5TI4
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841871
Descriptor:Bromodomain-containing protein 4, 3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, 1,2-ETHANEDIOL
Authors:Zhu, J.-Y., Ember, S.W.J., SCHONBRUNN, E.
Deposit date:2016-09-30
Release date:2017-08-09
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5TI5
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841880
Descriptor:Bromodomain-containing protein 4, 3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide, 1,2-ETHANEDIOL
Authors:Zhu, J.-Y., Ember, S.W.J., Schonbrunn, E.
Deposit date:2016-10-01
Release date:2017-08-09
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5TI6
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841881
Descriptor:Bromodomain-containing protein 4, 2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, 1,2-ETHANEDIOL
Authors:Zhu, J.-Y., Ember, S.W.J., Schonbrunn, E.
Deposit date:2016-10-01
Release date:2017-08-09
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.704 Å)
Cite:Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5TI7
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17528462
Descriptor:Bromodomain-containing protein 4, 5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide, 1,2-ETHANEDIOL
Authors:Zhu, J.-Y., Ember, S.W.J., Schonbrunn, E.
Deposit date:2016-10-01
Release date:2017-08-09
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5V5Y
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CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH MK1775
Descriptor:Wee1-like protein kinase, 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, DIMETHYL SULFOXIDE, ...
Authors:ZHU, J.-Y., SCHONBRUNN, E.
Deposit date:2017-03-15
Release date:2017-08-23
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
5V67
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH VOLASERTIB
Descriptor:Bromodomain-containing protein 4, N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide, 1,2-ETHANEDIOL, ...
Authors:EMBER, S.W., ZHU, J.-Y., SCHONBRUNN, E.
Deposit date:2017-03-16
Release date:2018-03-28
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Dual PLK1-BET bromodomain inhibitors
to be published
5VBO
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH LRRK2-IN-1
Descriptor:Bromodomain-containing protein 4, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, CHLORIDE ION, ...
Authors:ZHU, J.-Y., SCHONBRUNN, E.
Deposit date:2017-03-30
Release date:2018-04-04
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Potent Dual Brd-PLK1 inhibitors
to be published
5VBP
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH RO3280
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ...
Authors:EMBER, S.W., ZHU, J.-Y., SCHONBRUNN, E.
Deposit date:2017-03-30
Release date:2018-04-04
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Dual brd-PLK1 inhibitors
to be published
5VBQ
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH BI2536
Descriptor:Bromodomain testis-specific protein, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, CHLORIDE ION, ...
Authors:EMBER, S.W., ZHU, J.-Y., SCHONBRUNN, E.
Deposit date:2017-03-30
Release date:2018-04-04
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Dual Brd-PLK1 inhibitors
to be published
5VBR
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH VOLASERTIB
Descriptor:Bromodomain testis-specific protein, N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide, 1,2-ETHANEDIOL, ...
Authors:EMBER, S.W., ZHU, J.-Y., SCHONBRUNN, E.
Deposit date:2017-03-30
Release date:2018-04-04
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Dual Brd-PLK1 INHIBITORS
to be published
5VC3
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CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB
Descriptor:Wee1-like protein kinase, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, 1,2-ETHANEDIOL, ...
Authors:Zhu, J.-Y., Schonbrunn, E.
Deposit date:2017-03-30
Release date:2017-08-23
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
5VC4
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CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB-ISOMER
Descriptor:Wee1-like protein kinase, 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE, PHOSPHATE ION
Authors:Zhu, J.-Y., Schonbrunn, E.
Deposit date:2017-03-30
Release date:2017-08-23
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
5VC5
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CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH PD-166285
Descriptor:Wee1-like protein kinase, 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one, 1,2-ETHANEDIOL, ...
Authors:Zhu, J.-Y., Schonbrunn, E.
Deposit date:2017-03-31
Release date:2017-08-23
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
5VC6
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CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH PHA-848125
Descriptor:Wee1-like protein kinase, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, 1,2-ETHANEDIOL
Authors:Zhu, J.-Y., Schonbrunn, E.
Deposit date:2017-03-31
Release date:2017-08-23
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017