6EP9
 
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4NWM
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6YYK
 | | Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | | 分子名称: | 1,5-dimethyl-3~{H}-indol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | | 著者 | Brear, P, Wagstaff, J, Hyvonen, M. | | 登録日 | 2020-05-05 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Optimising crystallographic systems for structure-guided drug discovery
To Be Published
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4OT6
 | | 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 | | 分子名称: | 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide, Tyrosine-protein kinase BTK | | 著者 | Kuglstatter, A, Wong, A. | | 登録日 | 2014-02-13 | | 公開日 | 2014-05-14 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | 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
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7N4S
 | | Bruton's tyrosine kinase in complex with compound 65 | | 分子名称: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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1BWN
 | | PH DOMAIN AND BTK MOTIF FROM BRUTON'S TYROSINE KINASE MUTANT E41K IN COMPLEX WITH INS(1,3,4,5)P4 | | 分子名称: | BRUTON'S TYROSINE KINASE, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, ZINC ION | | 著者 | Djinovic Carugo, K, Baraldi, E, Hyvoenen, M, Lo Surdo, P, Riley, A, Potter, B, Saraste, M. | | 登録日 | 1998-09-25 | | 公開日 | 1999-06-15 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure of the PH domain from Bruton's tyrosine kinase in complex with inositol 1,3,4,5-tetrakisphosphate.
Structure Fold.Des., 7, 1999
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8TU5
 | | Bruton's tyrosine kinase in complex with covalent inhibitor compound 27 | | 分子名称: | 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M. | | 登録日 | 2023-08-15 | | 公開日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 67, 2024
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1K2P
 | | Crystal structure of Bruton's tyrosine kinase domain | | 分子名称: | Tyrosine-protein kinase BTK | | 著者 | Mao, C, Zhou, M, Uckun, F.M. | | 登録日 | 2001-09-28 | | 公開日 | 2002-06-26 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | 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
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6HTF
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7L5P
 | | Crystal structure of the covalently bonded complex of rilzabrutinib with BTK | | 分子名称: | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile, 1,2-ETHANEDIOL, SULFATE ION, ... | | 著者 | Bradshaw, J.M, Brameld, K.A, Mrosek, M, Lammens, A, Blaesse, M. | | 登録日 | 2020-12-22 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases
To Be Published
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6W7O
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8FLG
 | | Bruton's tyrosine kinase in complex with an orthosteric inhibitor | | 分子名称: | DIMETHYL SULFOXIDE, N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2022-12-21 | | 公開日 | 2023-03-01 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model.
Bioorg.Med.Chem.Lett., 80, 2023
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4YHF
 | | Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor | | 分子名称: | (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Paavilainen, V.O, McFarland, J.M, Taunton, J. | | 登録日 | 2015-02-27 | | 公開日 | 2015-05-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Prolonged and tunable residence time using reversible covalent kinase inhibitors.
Nat.Chem.Biol., 11, 2015
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3PIZ
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6N9P
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8YVV
 | | The Crystal Structure of BTK from Biortus | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Wang, F, Cheng, W, Yuan, Z, Lin, D, Pan, W. | | 登録日 | 2024-03-29 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | The Crystal Structure of BTK from Biortus.
To Be Published
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6TUH
 | | The PH domain of Bruton's tyrosine kinase mutant R28C | | 分子名称: | 4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | | 著者 | Brear, P, Wagstaff, J, Hyvonen, M. | | 登録日 | 2020-01-07 | | 公開日 | 2020-11-25 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C
To Be Published
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3P08
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6TVN
 | | Crystal Structure of 5-bromoindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase | | 分子名称: | 5-bromanyl-1,3-dihydroindol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | | 著者 | Brear, P, Wagstaff, J, Hyvonen, M. | | 登録日 | 2020-01-10 | | 公開日 | 2020-11-25 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C
To Be Published
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5BPY
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8DSO
 | | Structure of cIAP1, BTK and BCCov | | 分子名称: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form, Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ... | | 著者 | Schiemer, J.S, Calabrese, M.F. | | 登録日 | 2022-07-22 | | 公開日 | 2023-03-08 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.334 Å) | | 主引用文献 | A covalent BTK ternary complex compatible with targeted protein degradation.
Nat Commun, 14, 2023
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1B55
 | | PH DOMAIN FROM BRUTON'S TYROSINE KINASE IN COMPLEX WITH INOSITOL 1,3,4,5-TETRAKISPHOSPHATE | | 分子名称: | INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, TYROSINE-PROTEIN KINASE BTK, ZINC ION | | 著者 | 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. | | 登録日 | 1999-01-12 | | 公開日 | 1999-06-15 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structure of the PH domain from Bruton's tyrosine kinase in complex with inositol 1,3,4,5-tetrakisphosphate.
Structure Fold.Des., 7, 1999
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6NFI
 | | BTK in complex with inhibitor N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide | | 分子名称: | N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide, SULFATE ION, Tyrosine-protein kinase BTK | | 著者 | Damm-Ganamet, K.L, Mirzadegan, T. | | 登録日 | 2018-12-20 | | 公開日 | 2019-03-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
J.Chem.Inf.Model., 59, 2019
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4RG0
 | | 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 | | 分子名称: | 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, Tyrosine-protein kinase BTK | | 著者 | Kuglstatter, A, Wong, A. | | 登録日 | 2014-09-29 | | 公開日 | 2014-12-24 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | 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
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3PIY
 | | Crystal structure of BTK kinase domain complexed with R406 | | 分子名称: | 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, Tyrosine-protein kinase BTK | | 著者 | Kuglstatter, A, Wong, A. | | 登録日 | 2010-11-08 | | 公開日 | 2011-01-12 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
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