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3GEN
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BU of 3gen by Molmil
The 1.6 A crystal structure of human bruton's tyrosine kinase bound to a pyrrolopyrimidine-containing compound
Descriptor: 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane, Tyrosine-protein kinase BTK
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:2024-03-13
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
3K54
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BU of 3k54 by Molmil
Structures of human Bruton's tyrosine kinase in active and inactive conformations suggests a mechanism of activation for TEC family kinases.
Descriptor: N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Tyrosine-protein kinase BTK
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:2023-09-06
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
7N4Q
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BU of 7n4q by Molmil
Bruton's tyrosine kinase in complex with compound 45
Descriptor: (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, 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 (1.5 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
7N4S
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BU of 7n4s by Molmil
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
7N4R
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BU of 7n4r by Molmil
Bruton's tyrosine kinase in complex with compound 21
Descriptor: DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, 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 (1.62 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
6NZM
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BU of 6nzm by Molmil
Brutons tyrosine kinase in complex with compound 50.
Descriptor: 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK
Authors:Marcotte, D.J.
Deposit date:2019-02-14
Release date:2019-06-12
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens.
Bioorg.Med.Chem., 27, 2019
8FLG
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BU of 8flg by Molmil
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
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
8FLH
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BU of 8flh by Molmil
Bruton's tyrosine kinase in complex with an orthosteric inhibitor
Descriptor: 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
Authors:Metrick, C.M, Marcotte, D.J.
Deposit date:2022-12-21
Release date:2023-03-01
Method:X-RAY DIFFRACTION (1.55 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
8FLV
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BU of 8flv by Molmil
Bruton's tyrosine kinase in complex with compound 34
Descriptor: 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Metrick, C.M, Marcotte, D.J.
Deposit date:2022-12-22
Release date:2023-04-05
Method:X-RAY DIFFRACTION (1.3 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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