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3PJ1
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 3-(2,6-DICHLORO-PHENYL)-7-[4-(2-DIETHYLAMINO-ETHOXY)-PHENYLAMINO]-1-METHYL-3,4-DIHYDRO-1H-PYRIMIDO[4,5-D]PYRIMIDIN-2-ONE
Descriptor:Tyrosine-protein kinase BTK, 3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-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 (2 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
4ZLZ
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH A SUBSTITUTED CINNOLINE
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 (2 Å)
Cite:Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 58, 2015
6DI3
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CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND
Descriptor:Tyrosine-protein kinase BTK, 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
Authors:GARDBERG, A.
Deposit date:2018-05-22
Release date:2018-09-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
6EP9
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH N-[2-METHYL-3-[4-METHYL-6-[4-(4-METHYLPIPERAZINE-1-CARBONYL)ANILINO]-5-OXO-PYRAZIN-2-YL]PHENYL]-4-(1-PIPERIDYL)BENZAMIDE
Descriptor:Tyrosine-protein kinase BTK, N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
Authors:Kuglstatter, A., Wong, A.
Deposit date:2017-10-11
Release date:2018-08-22
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J.Comput.Aided Mol.Des., 33, 2019
4NWM
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CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH BMS-809959 AKA 4-TERT-BUTYL-N-[2-ME THYL-3-(6-{[4-(MORPHOLINE-4-CARBONYL)PHENYL]AMINO}-9H- PURIN-2-YL)PHENYL]BENZAMIDE
Descriptor:Tyrosine-protein kinase BTK, 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide
Authors:Muckelbauer, J.K.
Deposit date:2013-12-06
Release date:2014-04-02
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Purine derivatives as potent Bruton's tyrosine kinase (BTK) inhibitors for autoimmune diseases.
Bioorg.Med.Chem.Lett., 24, 2014
4OT6
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 4-METHANESULFONYL-N-(3-{8-[4-(MORPHOLINE-4-CARBONYL)-PHENYLAMINO]-IMIDAZO[1,2-A]PYRAZIN-6-YL}-PHENYL)-BENZAMIDE
Descriptor:Tyrosine-protein kinase BTK, 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-02-13
Release date:2014-05-14
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (2.05 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
1BWN
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PH DOMAIN AND BTK MOTIF FROM BRUTON'S TYROSINE KINASE MUTANT E41K IN COMPLEX WITH INS(1,3,4,5)P4
Descriptor:BRUTON'S TYROSINE KINASE, ZINC ION, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE
Authors:Djinovic Carugo, K., Baraldi, E., Hyvoenen, M., Lo Surdo, P., Riley, A., Potter, B., Saraste, M.
Deposit date:1998-09-25
Release date:1999-06-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of the PH domain from Bruton's tyrosine kinase in complex with inositol 1,3,4,5-tetrakisphosphate.
Structure Fold.Des., 7, 1999
1K2P
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE DOMAIN
Descriptor:Tyrosine-protein kinase BTK
Authors:Mao, C., Zhou, M., Uckun, F.M.
Deposit date:2001-09-28
Release date:2002-06-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of Bruton's tyrosine kinase domain suggests a novel pathway for activation and provides insights into the molecular basis of X-linked agammaglobulinemia.
J.Biol.Chem., 276, 2001
4YHF
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BRUTON'S TYROSINE KINASE IN COMPLEX WITH A T-BUTYL CYANOACRYLAMIDE INHIBITOR
Descriptor:Tyrosine-protein kinase BTK, (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile, SODIUM ION, ...
Authors:Paavilainen, V.O., McFarland, J.M., Taunton, J.
Deposit date:2015-02-27
Release date:2015-05-13
Last modified:2015-07-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Prolonged and tunable residence time using reversible covalent kinase inhibitors.
Nat.Chem.Biol., 11, 2015
3PIZ
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH (5-AMINO-1-O-TOLYL-1H-PYRAZOL-4-YL)-[3-(1-METHANESULFONYL-PIPERIDIN-4-YL)-PHENYL]-METHANONE
Descriptor:Tyrosine-protein kinase BTK, [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
Authors:Kuglstatter, A., Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
6N9P
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DISCOVERY OF AFFINITY-BASED PROBES FOR BTK OCCUPANCY ASSAY
Descriptor:Tyrosine-protein kinase BTK, N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
Authors:Mochalkin, I.
Deposit date:2018-12-03
Release date:2019-02-06
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Discovery of Affinity-Based Probes for Btk Occupancy Assays.
ChemMedChem, 14, 2019
3P08
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CRYSTAL STRUCTURE OF THE HUMAN BTK KINASE DOMAIN
Descriptor:Tyrosine-protein kinase BTK
Authors:Yu, C.L., Hymowitz, S.G.
Deposit date:2010-09-27
Release date:2010-11-03
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A novel, specific BTK inhibitor antagonizes BCR and FcgR signaling and suppresses inflammatory arthritis
To be Published
5BPY
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CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH BMS-824171 AKA 6-[(3R)-3-(4-TERT-BU TYLBENZAMIDO)PIPERIDIN-1-YL]-2-{[4-(MORPHOLINE-4-CARBONYL) PHENYL]AMINO}PYRIDINE-3-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase BTK, 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide
Authors:Muckelbauer, J.K.
Deposit date:2015-05-28
Release date:2015-09-23
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Design and synthesis of carbazole carboxamides as promising inhibitors of Bruton's tyrosine kinase (BTK) and Janus kinase 2 (JAK2).
Bioorg.Med.Chem.Lett., 25, 2015
1B55
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PH DOMAIN FROM BRUTON'S TYROSINE KINASE IN COMPLEX WITH INOSITOL 1,3,4,5-TETRAKISPHOSPHATE
Descriptor:TYROSINE-PROTEIN KINASE BTK, ZINC ION, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE
Authors:Djinovic Carugo, K., Baraldi, E., Hyvoenen, M., Lo Surdo, P., Riley, A.M., Potter, B.V.L., O'Brien, R., Ladbury, J.E., Saraste, M.
Deposit date:1999-01-12
Release date:1999-06-15
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the PH domain from Bruton's tyrosine kinase in complex with inositol 1,3,4,5-tetrakisphosphate.
Structure Fold.Des., 7, 1999
6NFI
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BTK IN COMPLEX WITH INHIBITOR N-(3-{[(2,6-DIMETHYLPHENYL)METHYL]AMINO}-7-METHOXYINDENO[1,2-C]PYRAZOL-6-YL)METHANESULFONAMIDE
Descriptor:Tyrosine-protein kinase BTK, N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide, SULFATE ION
Authors:Damm-Ganamet, K.L., Mirzadegan, T.
Deposit date:2018-12-20
Release date:2019-03-13
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
J Chem Inf Model, 2019
4RG0
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 2-[8-FLUORO-2-[2-(HYDROXYMETHYL)-3-[1-METHYL-5-[[5-(4-METHYLPIPERAZIN-1-YL)-2-PYRIDYL]AMINO]-6-OXO-3-PYRIDYL]PHENYL]-1-OXO-3,4-DIHYDROISOQUINOLIN-6-YL]-2-METHYL-PROPANENITRILE
Descriptor:Tyrosine-protein kinase BTK, 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-09-29
Release date:2014-12-24
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (2.5 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
3PIY
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH R406
Descriptor:Tyrosine-protein kinase BTK, 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-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 (2.55 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
2Z0P
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CRYSTAL STRUCTURE OF PH DOMAIN OF BRUTON'S TYROSINE KINASE
Descriptor:Tyrosine-protein kinase BTK, ZINC ION, (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXYBUTOXY)PROPYL BUTYRATE
Authors:Murayama, K., Kato-Murayama, M., Mishima, C., Shirouzu, M., Yokoyama, S., RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2007-05-07
Release date:2008-05-13
Last modified:2015-07-08
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Crystal structure of the Bruton's tyrosine kinase PH domain with phosphatidylinositol
Biochem.Biophys.Res.Commun., 377, 2008
4XI2
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CRYSTAL STRUCTURE OF AN AUTO-INHIBITED FORM OF BRUTON'S TRYROSINE KINASE
Descriptor:Tyrosine-protein kinase BTK, GOLD ION
Authors:Vogan, E.M., Harrison, S.C.
Deposit date:2015-01-06
Release date:2015-02-25
Last modified:2015-03-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Autoinhibition of Bruton's tyrosine kinase (Btk) and activation by soluble inositol hexakisphosphate.
Elife, 4, 2015
5XYZ
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THE STRUCTURE OF HUMAN BTK KINASE DOMAIN IN COMPLEX WITH A COVALENT INHIBITOR
Descriptor:Tyrosine-protein kinase BTK, N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide
Authors:Wang, Y.L., Sun, Y.Z., Cao, R., Liu, D., Xie, Y.T., Li, L., Qi, X.B., Huang, N.
Deposit date:2017-07-11
Release date:2018-05-23
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.
J. Med. Chem., 60, 2017
5ZZ4
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR 2E
Descriptor:Tyrosine-protein kinase BTK, N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
Authors:Kawahata, W., Asami, T., Irie, T., Kiyoi, T., Taniguchi, H., Asamitsu, Y., Inoue, T., Miyake, T., Sawa, M.
Deposit date:2018-05-30
Release date:2018-09-26
Last modified:2018-11-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Design and Synthesis of Novel Amino-triazine Analogues as Selective Bruton's Tyrosine Kinase Inhibitors for Treatment of Rheumatoid Arthritis.
J. Med. Chem., 61, 2018
1AWW
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SH3 DOMAIN FROM BRUTON'S TYROSINE KINASE, NMR, 42 STRUCTURES
Descriptor:BRUTON'S TYROSINE KINASE
Authors:Hansson, H., Mattsson, P.T., Allard, P., Haapaniemi, P., Vihinen, M., Smith, C.I.E., Hard, T.
Deposit date:1997-10-06
Release date:1998-04-08
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Solution structure of the SH3 domain from Bruton's tyrosine kinase.
Biochemistry, 37, 1998
1AWX
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SH3 DOMAIN FROM BRUTON'S TYROSINE KINASE, NMR, MINIMIZED AVERAGE STRUCTURE
Descriptor:BRUTON'S TYROSINE KINASE
Authors:Hansson, H., Mattsson, P.T., Allard, P., Haapaniemi, P., Vihinen, M., Smith, C.I.E., Hard, T.
Deposit date:1997-10-06
Release date:1998-04-08
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Solution structure of the SH3 domain from Bruton's tyrosine kinase.
Biochemistry, 37, 1998
1QLY
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NMR STUDY OF THE SH3 DOMAIN FROM BRUTON'S TYROSINE KINASE, 20 STRUCTURES
Descriptor:TYROSINE-PROTEIN KINASE BTK
Authors:Tzeng, S.R., Lou, Y.C., Pai, M.T., Chen, C., Chen, S.H., Cheng, J.Y.
Deposit date:1999-09-20
Release date:1999-12-14
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Solution Structure of the Human Btk SH3 Domain Complexed with a Proline-Rich Peptide from P120Cbl
J.Biomol.NMR, 16, 2000
2GE9
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SOLUTION STRUCTURES OF THE SH2 DOMAIN OF BRUTON'S TYROSINE KINASE
Descriptor:Tyrosine-protein kinase BTK
Authors:Cheng, J.-W., Huang, K.-C.
Deposit date:2006-03-18
Release date:2006-10-24
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Solution structure and phosphopeptide binding of the SH2 domain from the human Bruton's tyrosine kinase
J.Biomol.Nmr, 36, 2006
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