2DS1

Human cyclin dependent kinase 2 complexed with the CDK4 inhibitor

Summary for 2DS1

Entry DOI	10.2210/pdb2ds1/pdb
Related	1GIH 1GII 1GIJ
Descriptor	Cell division protein kinase 2, (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25 ),18,20-HEPTAENE-23,26-DIONE (3 entities in total)
Functional Keywords	protein kinase, cell cycle, inhibition, transferase
Biological source	Homo sapiens (human)
Total number of polymer chains	1
Total formula weight	34328.79
Authors	Ikuta, M. (deposition date: 2006-06-17, release date: 2007-06-19, Last modification date: 2023-10-25)
Primary citation	Kawanishi, N.,Sugimoto, T.,Shibata, J.,Nakamura, K.,Masutani, K.,Ikuta, M.,Hirai, H. Structure-based drug design of a highly potent CDK1,2,4,6 inhibitor with novel macrocyclic quinoxalin-2-one structure Bioorg.Med.Chem.Lett., 16:5122-5126, 2006 Cited by PubMed Abstract: The design of a novel series of cyclin-dependent kinase (CDK) inhibitors containing a macrocyclic quinoxaline-2-one is reported. Structure-based drug design and optimization from the starting point of diarylurea 2, which we previously reported as a moderate CDK1,2,4,6 inhibitor [J. Biol.Chem.2001, 276, 27548], led to the discovery of potent CDK1,2,4,6 inhibitor that were suitable for iv administration for in vivo study. PubMed: 16876403 DOI: 10.1016/j.bmcl.2006.07.026 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2 Å)

Structure validation