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

Summary for 4RG0

Entry DOI	10.2210/pdb4rg0/pdb
Related	4OTR 4RFY 4RFZ
Descriptor	Tyrosine-protein kinase BTK, 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 (3 entities in total)
Functional Keywords	transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological source	Homo sapiens (human)
Total number of polymer chains	1
Total formula weight	33156.86
Authors	Kuglstatter, A.,Wong, A. (deposition date: 2014-09-29, release date: 2014-12-24, Last modification date: 2023-09-20)
Primary citation	Lou, Y.,Sweeney, Z.K.,Kuglstatter, A.,Davis, D.,Goldstein, D.M.,Han, X.,Hong, J.,Kocer, B.,Kondru, R.K.,Litman, R.,McIntosh, J.,Sarma, K.,Suh, J.,Taygerly, J.,Owens, T.D. 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., 25:367-371, 2015 Cited by PubMed: 25466710 DOI: 10.1016/j.bmcl.2014.11.030 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.5 Å)

Structure validation