3PA3

X-ray crystal structure of compound 70 bound to human CHK1 kinase domain

Summary for 3PA3

Entry DOI	10.2210/pdb3pa3/pdb
Descriptor	Serine/threonine-protein kinase Chk1, 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide (3 entities in total)
Functional Keywords	kinase, phosphatase, transferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological source	Homo sapiens (human)
Cellular location	Nucleus: O14757
Total number of polymer chains	1
Total formula weight	31843.12
Authors	Fischmann, T.O. (deposition date: 2010-10-18, release date: 2010-12-08, Last modification date: 2024-02-21)
Primary citation	Zhao, L.,Zhang, Y.,Dai, C.,Guzi, T.,Wiswell, D.,Seghezzi, W.,Parry, D.,Fischmann, T.,Siddiqui, M.A. Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors. Bioorg.Med.Chem.Lett., 20:7216-7221, 2010 Cited by PubMed Abstract: A novel series of CHK1 inhibitors based on thienopyridine template has been designed and synthesized. These inhibitors maintain critical hydrogen bonding with the hinge and conserved water in the ATP binding site. Several compounds show single digit nanomolar CHK1 activities. Compound 70 shows excellent enzymatic activity of 1 nM. PubMed: 21074424 DOI: 10.1016/j.bmcl.2010.10.105 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.4 Å)

Structure validation