6EP9
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4NWM
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6YYK
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![BU of 6yyk by Molmil](/molmil-images/mine/6yyk) | Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | Descriptor: | 1,5-dimethyl-3~{H}-indol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | Deposit date: | 2020-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Optimising crystallographic systems for structure-guided drug discovery To Be Published
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4OT6
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![BU of 4ot6 by Molmil](/molmil-images/mine/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 | Descriptor: | 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide, Tyrosine-protein kinase BTK | Authors: | Kuglstatter, A, Wong, A. | Deposit date: | 2014-02-13 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | 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
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7N4S
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![BU of 7n4s by Molmil](/molmil-images/mine/7n4s) | Bruton's tyrosine kinase in complex with compound 65 | Descriptor: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2021-06-04 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | 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
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![BU of 1bwn by Molmil](/molmil-images/mine/1bwn) | 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, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, ZINC ION | 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: | 2024-04-03 | 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
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8TU5
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![BU of 8tu5 by Molmil](/molmil-images/mine/8tu5) | Bruton's tyrosine kinase in complex with covalent inhibitor compound 27 | Descriptor: | 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 | Authors: | Metrick, C.M. | Deposit date: | 2023-08-15 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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
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![BU of 1k2p by Molmil](/molmil-images/mine/1k2p) | 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: | 2024-02-07 | 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
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6HTF
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7L5P
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![BU of 7l5p by Molmil](/molmil-images/mine/7l5p) | Crystal structure of the covalently bonded complex of rilzabrutinib with BTK | Descriptor: | (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, ... | Authors: | Bradshaw, J.M, Brameld, K.A, Mrosek, M, Lammens, A, Blaesse, M. | Deposit date: | 2020-12-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | 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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![BU of 6w7o by Molmil](/molmil-images/mine/6w7o) | Ternary complex structure - BTK cIAP compound 17 | Descriptor: | Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ZINC ION, ... | Authors: | Calabrese, M.F, Schiemer, J.S. | Deposit date: | 2020-03-19 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles Nat.Chem.Biol., 2020
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8FLG
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![BU of 8flg by Molmil](/molmil-images/mine/8flg) | Bruton's tyrosine kinase in complex with an orthosteric inhibitor | Descriptor: | 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 | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2022-12-21 | Release date: | 2023-03-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 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
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![BU of 4yhf by Molmil](/molmil-images/mine/4yhf) | Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor | Descriptor: | (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, ... | Authors: | Paavilainen, V.O, McFarland, J.M, Taunton, J. | Deposit date: | 2015-02-27 | Release date: | 2015-05-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 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
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![BU of 8yvv by Molmil](/molmil-images/mine/8yvv) | The Crystal Structure of BTK from Biortus | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Wang, F, Cheng, W, Yuan, Z, Lin, D, Pan, W. | Deposit date: | 2024-03-29 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | The Crystal Structure of BTK from Biortus. To Be Published
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6TUH
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![BU of 6tuh by Molmil](/molmil-images/mine/6tuh) | The PH domain of Bruton's tyrosine kinase mutant R28C | Descriptor: | 4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | Deposit date: | 2020-01-07 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | 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
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![BU of 6tvn by Molmil](/molmil-images/mine/6tvn) | Crystal Structure of 5-bromoindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase | Descriptor: | 5-bromanyl-1,3-dihydroindol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | Deposit date: | 2020-01-10 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | 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
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![BU of 8dso by Molmil](/molmil-images/mine/8dso) | Structure of cIAP1, BTK and BCCov | Descriptor: | (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, ... | Authors: | Schiemer, J.S, Calabrese, M.F. | Deposit date: | 2022-07-22 | Release date: | 2023-03-08 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.334 Å) | Cite: | A covalent BTK ternary complex compatible with targeted protein degradation. Nat Commun, 14, 2023
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1B55
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![BU of 1b55 by Molmil](/molmil-images/mine/1b55) | PH DOMAIN FROM BRUTON'S TYROSINE KINASE IN COMPLEX WITH INOSITOL 1,3,4,5-TETRAKISPHOSPHATE | Descriptor: | INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, TYROSINE-PROTEIN KINASE BTK, ZINC ION | 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: | 2024-05-22 | 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
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6NFI
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![BU of 6nfi by Molmil](/molmil-images/mine/6nfi) | BTK in complex with inhibitor N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide | Descriptor: | N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide, SULFATE ION, Tyrosine-protein kinase BTK | Authors: | Damm-Ganamet, K.L, Mirzadegan, T. | Deposit date: | 2018-12-20 | Release date: | 2019-03-13 | Last modified: | 2023-10-11 | 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., 59, 2019
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4RG0
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![BU of 4rg0 by Molmil](/molmil-images/mine/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 | Descriptor: | 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 | Authors: | Kuglstatter, A, Wong, A. | Deposit date: | 2014-09-29 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | 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
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3PIY
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![BU of 3piy by Molmil](/molmil-images/mine/3piy) | Crystal structure of BTK kinase domain complexed with R406 | Descriptor: | 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 | Authors: | Kuglstatter, A, Wong, A. | Deposit date: | 2010-11-08 | Release date: | 2011-01-12 | Last modified: | 2023-09-06 | 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
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