7NXK

Crystal structure of human Cdk12/Cyclin K in complex with the inhibitor BSJ-01-175

Summary for 7NXK

Entry DOI	10.2210/pdb7nxk/pdb
Descriptor	Cyclin-dependent kinase 12, Cyclin-K, (E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide, ... (4 entities in total)
Functional Keywords	cdk12, cyclin k, ccnk, bsj-01-175, kinase, transcription
Biological source	Homo sapiens (Human) More
Total number of polymer chains	4
Total formula weight	145478.48
Authors	Anand, K.,Dust, S.,Kaltheuner, I.H.,Geyer, M. (deposition date: 2021-03-18, release date: 2021-05-12, Last modification date: 2024-01-31)
Primary citation	Jiang, B.,Jiang, J.,Kaltheuner, I.H.,Iniguez, A.B.,Anand, K.,Ferguson, F.M.,Ficarro, S.B.,Seong, B.K.A.,Greifenberg, A.K.,Dust, S.,Kwiatkowski, N.P.,Marto, J.A.,Stegmaier, K.,Zhang, T.,Geyer, M.,Gray, N.S. Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma. Eur.J.Med.Chem., 221:113481-113481, 2021 Cited by PubMed: 33945934 DOI: 10.1016/j.ejmech.2021.113481 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (3 Å)

Structure validation