3PA5

X-ray crystal structure of compound 1 bound to human CHK1 kinase domain

Summary for 3PA5

• Entry DOI: 10.2210/pdb3pa5/pdb
• Descriptor: Serine/threonine-protein kinase Chk1, 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide, GLYCEROL, ... (4 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: 32110.39

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

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

Experimental method

X-RAY DIFFRACTION (1.7 Å)