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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
1T49
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BU of 1t49 by Molmil
Allosteric Inhibition of Protein Tyrosine Phosphatase 1B
Descriptor: 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE, MAGNESIUM ION, Protein-tyrosine phosphatase, ...
Authors:Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K.
Deposit date:2004-04-28
Release date:2004-07-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Allosteric inhibition of protein tyrosine phosphatase 1B.
Nat.Struct.Mol.Biol., 11, 2004
1T4J
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BU of 1t4j by Molmil
Allosteric Inhibition of Protein Tyrosine Phosphatase 1B
Descriptor: 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K.
Deposit date:2004-04-29
Release date:2004-07-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Allosteric inhibition of protein tyrosine phosphatase 1B
Nat.Struct.Mol.Biol., 11, 2004
3DAJ
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BU of 3daj by Molmil
Crystal structure of Aurora A complexed with an inhibitor discovered through site-directed dynamic tethering
Descriptor: N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide, serine/threonine kinase 6
Authors:He, M.M.
Deposit date:2008-05-29
Release date:2008-07-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of an Aurora kinase inhibitor through site-specific dynamic combinatorial chemistry.
Bioorg.Med.Chem.Lett., 18, 2008
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