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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
4O78
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH GW612286X
Descriptor:Bromodomain-containing protein 4, N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine, 1,2-ETHANEDIOL, ...
Authors:Zhu, J.-Y., Ember, S.W., Watts, C., Schonbrunn, E.
Deposit date:2013-12-24
Release date:2014-03-05
Last modified:2014-05-28
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
4O7A
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH SB-409514
Descriptor:Bromodomain-containing protein 4, 3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophenyl)-1H-pyrrole-2,5-dione, 1,2-ETHANEDIOL
Authors:Ember, S.W., Zhu, J.-Y., Watts, C., Schonbrunn, E.
Deposit date:2013-12-24
Release date:2014-03-05
Last modified:2014-05-28
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
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
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
6V1B
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CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN BRD9 BOUND TO I-BRD9
Descriptor:Bromodomain-containing protein 9, 1,2-ETHANEDIOL, N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
Authors:Karim, M.R., Chan, A., Schonbrunn, E.
Deposit date:2019-11-20
Release date:2020-03-11
Last modified:2020-04-08
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
4O71
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH FLAVOPIRIDOL
Descriptor:Bromodomain-containing protein 4, 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE, 1,2-ETHANEDIOL
Authors:Zhu, J.-Y., Ember, S.W., Watts, C., Schonbrunn, E.
Deposit date:2013-12-24
Release date:2014-03-05
Last modified:2014-05-28
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
4O72
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH NU7441
Descriptor:Bromodomain-containing protein 4, 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one, DI(HYDROXYETHYL)ETHER, ...
Authors:Zhu, J.-Y., Ember, S.W., Watts, C., Schonbrunn, E.
Deposit date:2013-12-24
Release date:2014-03-05
Last modified:2015-05-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
4PS5
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH TG101348
Descriptor:Bromodomain-containing protein 4, N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide, 1,2-ETHANEDIOL, ...
Authors:Ember, S.W., Zhu, J.-Y., Watts, C., Schonbrunn, E.
Deposit date:2014-03-06
Release date:2014-03-19
Last modified:2020-02-12
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
6V0U
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN (BD1) OF HUMAN BRD4 BOUND TO BROMOSPORINE
Descriptor:Bromodomain-containing protein 4, Bromosporine, 1,2-ETHANEDIOL
Authors:Chan, A., Karim, M.R., Schonbrunn, E.
Deposit date:2019-11-19
Release date:2020-03-11
Last modified:2020-04-08
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
4GCJ
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CDK2 IN COMPLEX WITH INHIBITOR RC-3-89
Descriptor:Cyclin-dependent kinase 2, 1,2-ETHANEDIOL, 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
Authors:Betzi, S., Alam, R., Han, H., Becker, A., Schonbrunn, E.
Deposit date:2012-07-30
Release date:2012-10-31
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
4O74
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BI 2536
Descriptor:Bromodomain-containing protein 4, 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, 1,2-ETHANEDIOL, ...
Authors:Ember, S.W., Zhu, J.-Y., Watts, C., Schonbrunn, E.
Deposit date:2013-12-24
Release date:2014-03-05
Last modified:2014-05-28
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
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
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
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
1G6S
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STRUCTURE OF EPSP SYNTHASE LIGANDED WITH SHIKIMATE-3-PHOSPHATE AND GLYPHOSATE
Descriptor:EPSP SYNTHASE, SHIKIMATE-3-PHOSPHATE, GLYPHOSATE, ...
Authors:Schonbrunn, E., Eschenburg, S., Shuttleworth, W., Schloss, J.V., Amrhein, N., Evans, J.N.S., Kabsch, W.
Deposit date:2000-11-07
Release date:2001-02-07
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Interaction of the herbicide glyphosate with its target enzyme 5-enolpyruvylshikimate 3-phosphate synthase in atomic detail.
Proc.Natl.Acad.Sci.USA, 98, 2001
1X8R
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EPSPS LIGANDED WITH THE (S)-PHOSPHONATE ANALOG OF THE TETRAHEDRAL REACTION INTERMEDIATE
Descriptor:3-phosphoshikimate 1-carboxyvinyltransferase, [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID, FORMIC ACID
Authors:Priestman, M.A., Healy, M.L., Becker, A., Alberg, D.G., Bartlett, P.A., Schonbrunn, E.
Deposit date:2004-08-18
Release date:2005-04-19
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Interaction of phosphonate analogues of the tetrahedral reaction intermediate with 5-enolpyruvylshikimate-3-phosphate synthase in atomic detail.
Biochemistry, 44, 2005
2AA9
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EPSP SYNTHASE LIGANDED WITH SHIKIMATE
Descriptor:3-phosphoshikimate 1-carboxyvinyltransferase, (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, FORMIC ACID
Authors:Priestman, M.A., Healy, M.L., Funke, T., Becker, A., Schonbrunn, E.
Deposit date:2005-07-13
Release date:2006-02-14
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Molecular basis for the glyphosate-insensitivity of the reaction of 5-enolpyruvylshikimate 3-phosphate synthase with shikimate.
Febs Lett., 579, 2005
2QFQ
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E. COLI EPSP SYNTHASE PRO101LEU LIGANDED WITH S3P
Descriptor:3-phosphoshikimate 1-carboxyvinyltransferase, SHIKIMATE-3-PHOSPHATE, FORMIC ACID
Authors:Schonbrunn, E., Healy-Fried, M.L.
Deposit date:2007-06-27
Release date:2007-10-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural basis of glyphosate tolerance resulting from mutations of Pro101 in Escherichia coli 5-enolpyruvylshikimate-3-phosphate synthase.
J.Biol.Chem., 282, 2007
4O7B
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH SB-284847-BT
Descriptor:Bromodomain-containing protein 4, 2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine, 1,2-ETHANEDIOL
Authors:Ember, S.W., Zhu, J.-Y., Watts, C., Schonbrunn, E.
Deposit date:2013-12-24
Release date:2014-03-05
Last modified:2014-05-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
4QMT
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MST3 IN COMPLEX WITH HESPERADIN
Descriptor:Serine/threonine-protein kinase 24, N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMIDE, 1,2-ETHANEDIOL
Authors:Olesen, S.H., Watts, C., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2014-06-16
Release date:2015-07-01
Last modified:2016-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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
5VCZ
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CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB ISOMER
Descriptor:Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, 4-[(3,5-DICHLORO-4-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:2017-04-01
Release date:2017-08-23
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
6V0X
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CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN BRD9 BOUND TO SUNITINIB
Descriptor:Bromodomain-containing protein 9, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
Authors:Karim, M.R., Chan, A., Zhu, J.Y., Schonbrunn, E.
Deposit date:2019-11-19
Release date:2020-03-11
Last modified:2020-04-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
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