7N4Q
Bruton's tyrosine kinase in complex with compound 45
Summary for 7N4Q
Entry DOI | 10.2210/pdb7n4q/pdb |
Descriptor | Tyrosine-protein kinase BTK, (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (3 entities in total) |
Functional Keywords | transferase, transferase inhibitor, kinase, kinase inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor |
Biological source | Homo sapiens (Human) |
Total number of polymer chains | 1 |
Total formula weight | 31871.00 |
Authors | Metrick, C.M.,Marcotte, D.J. (deposition date: 2021-06-04, release date: 2022-05-18, Last modification date: 2023-10-18) |
Primary citation | Hopkins, B.T.,Bame, E.,Bell, N.,Bohnert, T.,Bowden-Verhoek, J.K.,Bui, M.,Cancilla, M.T.,Conlon, P.,Cullen, P.,Erlanson, D.A.,Fan, J.,Fuchs-Knotts, T.,Hansen, S.,Heumann, S.,Jenkins, T.J.,Gua, C.,Liu, Y.,Liu, Y.,Lulla, M.,Marcotte, D.,Marx, I.,McDowell, B.,Mertsching, E.,Negrou, E.,Romanowski, M.J.,Scott, D.,Silvian, L.,Yang, W.,Zhong, M. 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., 44:116275-116275, 2021 Cited by PubMed: 34314938DOI: 10.1016/j.bmc.2021.116275 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.5 Å) |
Structure validation
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