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; PubMed: 34314938; DOI: 10.1016/j.bmc.2021.116275

Experimental method

X-RAY DIFFRACTION (1.5 Å)