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1BTK
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PH DOMAIN AND BTK MOTIF FROM BRUTON'S TYROSINE KINASE MUTANT R28C
Descriptor:BRUTON'S TYROSINE KINASE, ZINC ION, SODIUM ION
Authors:Hyvonen, M., Saraste, M.
Deposit date:1997-07-01
Release date:1997-09-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of the PH domain and Btk motif from Bruton's tyrosine kinase: molecular explanations for X-linked agammaglobulinaemia.
EMBO J., 16, 1997
3GEN
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THE 1.6 A CRYSTAL STRUCTURE OF HUMAN BRUTON'S TYROSINE KINASE BOUND TO A PYRROLOPYRIMIDINE-CONTAINING COMPOUND
Descriptor:Tyrosine-protein kinase BTK, 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane
Authors:Marcotte, D.J., Liu, Y.T., Arduini, R.M., Hession, C.A., Miatkowski, K., Wildes, C.P., Cullen, P.F., Hopkins, B., Mertsching, E., Jenkins, T.J., Romanowski, M.J., Baker, D.P., Silvian, L.F.
Deposit date:2009-02-25
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases.
Protein Sci., 19, 2010
4Z3V
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FRAGMENT-BASED DISCOVERY OF A SMALL MOLECULE REVERSIBLE INHIBITOR OF BRUTON'S TYROSINE KINASE
Descriptor:Tyrosine-protein kinase BTK, IMIDAZOLE, ISOPROPYL ALCOHOL, ...
Authors:Dougan, D.R.
Deposit date:2015-03-31
Release date:2015-07-01
Last modified:2015-08-05
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 58, 2015
5VGO
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BRUTON'S TYROSINE KINASE (BTK) WITH COMPOUND G-744
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, GLYCEROL, ...
Authors:Yu, C., Eigenbrot, C.
Deposit date:2017-04-11
Release date:2017-07-05
Method:X-RAY DIFFRACTION (1.621 Å)
Cite:Discovery of Potent and Selective Tricyclic Inhibitors of Bruton's Tyrosine Kinase with Improved Druglike Properties.
ACS Med Chem Lett, 8, 2017
4ZLY
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE BOUND TO A CINNOLINE FRAGMENT
Descriptor:Tyrosine-protein kinase BTK, IMIDAZOLE, ISOPROPYL ALCOHOL, ...
Authors:Dougan, D.R.
Deposit date:2015-05-01
Release date:2015-07-01
Last modified:2015-08-05
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 58, 2015
6AUB
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2815
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, 4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
Authors:Davies, D.R., Staker, B.L.
Deposit date:2017-08-31
Release date:2018-09-12
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:To Be Determined
TO BE PUBLISHED
6AUA
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2625
Descriptor:Tyrosine-protein kinase BTK, GLYCEROL, SULFATE ION, ...
Authors:Davies, D.R., Staker, B.L.
Deposit date:2017-08-31
Release date:2018-09-12
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:To Be Determined
TO BE PUBLISHED
4RFY
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(DIMETHYLAMINO)-2-[2-(HYDROXYMETHYL)-3-[1-METHYL-5-[[5-(MORPHOLINE-4-CARBONYL)-2-PYRIDYL]AMINO]-6-OXO-3-PYRIDYL]PHENYL]-3,4-DIHYDROISOQUINOLIN-1-ONE
Descriptor:Tyrosine-protein kinase BTK, 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-09-29
Release date:2014-12-24
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015
5P9F
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BTK IN COMPLEX WITH GDC-0834
Descriptor:Tyrosine-protein kinase BTK, N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, 1,2-ETHANEDIOL, ...
Authors:Gardberg, A.S.
Deposit date:2016-09-20
Release date:2017-05-24
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling.
Mol. Pharmacol., 91, 2017
3PJ2
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 2-[4-(2-DIETHYLAMINO-ETHOXY)-PHENYLAMINO]-6-(4-FLUORO-PHENOXY)-8-METHYL-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE
Descriptor:Tyrosine-protein kinase BTK, 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
Authors:Kuglstatter, A., Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
5P9G
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STRUCTURE OF BTK WITH RN486
Descriptor:Tyrosine-protein kinase BTK, 6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one
Authors:Gardberg, A.S.
Deposit date:2016-09-20
Release date:2017-05-24
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling.
Mol. Pharmacol., 91, 2017
6BKH
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BTK COMPLEX WITH COMPOUND 11
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
Authors:Kiefer, J.R., Eigenbrot, C., Yu, C.L.
Deposit date:2017-11-08
Release date:2018-11-07
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (1.792 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 2019
3OCS
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI1746
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, BETA-MERCAPTOETHANOL, ...
Authors:Davies, D.R., Gallion, S.L., Staker, B.L.
Deposit date:2010-08-10
Release date:2010-11-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A novel, specific Btk inhibitor antagonizes BCR and Fc[gamma]R signaling and suppresses inflammatory arthritis
To be Published
5FBN
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BTK KINASE DOMAIN WITH INHIBITOR 1
Descriptor:Tyrosine-protein kinase BTK, 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, ...
Authors:Raaijmakers, H.C.A., Vu-Pham, D.
Deposit date:2015-12-14
Release date:2016-02-03
Last modified:2016-03-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.
Acs Med.Chem.Lett., 7, 2016
3PIX
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 2-ISOPROPYL-7-(4-METHYL-PIPERAZIN-1-YL)-4-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-2H-PHTHALAZIN-1-ONE
Descriptor:Tyrosine-protein kinase BTK, 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one
Authors:Kuglstatter, A., Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ3
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 2-METHYL-5-[(E)-(3-PHENYL-ACRYLOYL)AMINO]-N-(2-PHENYL-3H-IMIDAZO[4,5-B]PYRIDIN-6-YL)-BENZAMIDE
Descriptor:Tyrosine-protein kinase BTK, 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
Authors:Kuglstatter, A., Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
5FBO
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BTK-INHIBITOR CO-STRUCTURE
Descriptor:Tyrosine-protein kinase BTK, 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide
Authors:Fischmann, T.O.
Deposit date:2015-12-14
Release date:2016-03-23
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.894 Å)
Cite:Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.
ACS Med Chem Lett, 7, 2016
6BIK
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BTK COMPLEX WITH COMPOUND 7
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide, ...
Authors:Kiefer, J.R., Eigenbrot, C., Yu, C.L.
Deposit date:2017-11-02
Release date:2018-11-07
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (1.901 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 2019
3K54
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STRUCTURES OF HUMAN BRUTON'S TYROSINE KINASE IN ACTIVE AND INACTIVE CONFORMATIONS SUGGESTS A MECHANISM OF ACTIVATION FOR TEC FAMILY KINASES.
Descriptor:Tyrosine-protein kinase BTK, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE
Authors:Marcotte, D.J., Liu, Y.-T., Arduini, R.M., Hession, C.A., Miatkowski, K., Wildes, C.P., Cullen, P.F., Hopkins, B.T., Mertsching, E., Jenkins, T.J., Romanowski, M.J., Baker, D.P., Silvian, L.F.
Deposit date:2009-10-06
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases.
Protein Sci., 19, 2010
3OCT
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE MUTANT V555R IN COMPLEX WITH DASATINIB
Descriptor:Tyrosine-protein kinase BTK, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE
Authors:Davies, D.R., Staker, B.L.
Deposit date:2010-08-10
Release date:2010-11-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A novel, specific Btk inhibitor antagonizes BCR and Fc[gamma]R signaling and suppresses inflammatory arthritis
To be Published
4OTF
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CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF BRUTON'S TYROSINE KINASE WITH GDC0834
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
Authors:Hymowitz, S.G., Maurer, B.
Deposit date:2014-02-13
Release date:2015-01-28
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Potent and selective Bruton's tyrosine kinase inhibitors: Discovery of GDC-0834.
Bioorg.Med.Chem.Lett., 25, 2015
4OTR
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-CYCLOPROPYL-2-[3-[5-[[5-(4-ETHYLPIPERAZIN-1-YL)-2-PYRIDYL]AMINO]-1-METHYL-6-OXO-3-PYRIDYL]-2-(HYDROXYMETHYL)PHENYL]-8-FLUORO-ISOQUINOLIN-1-ONE
Descriptor:Tyrosine-protein kinase BTK, 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-02-14
Release date:2014-05-14
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
5P9H
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BTK1 COCRYSTALLIZED WITH RN983
Descriptor:Tyrosine-protein kinase BTK, 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one
Authors:Gardberg, A.S.
Deposit date:2016-09-20
Release date:2017-05-24
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling.
Mol. Pharmacol., 91, 2017
6BKE
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BTK COMPLEX WITH COMPOUND 10
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
Authors:Kiefer, J.R., Eigenbrot, C., Yu, C.L., Wang, G.X.
Deposit date:2017-11-08
Release date:2018-11-07
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 2019
5JRS
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CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase BTK, 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
Authors:Muckelbauer, J.K.
Deposit date:2016-05-06
Release date:2016-08-31
Last modified:2016-09-21
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Small Molecule Reversible Inhibitors of Bruton's Tyrosine Kinase (BTK): Structure-Activity Relationships Leading to the Identification of 7-(2-Hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide (BMS-935177).
J.Med.Chem., 59, 2016