3BI6

Wee1 kinase complex with inhibitor PD352396

Summary for 3BI6

• Entry DOI: 10.2210/pdb3bi6/pdb
• Related: 1x8b 2in6 2io6 2z2w
• Descriptor: Wee1-like protein kinase, CHLORIDE ION, 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide, ... (4 entities in total)
• Functional Keywords: kinase domain, inhibitor complex, atp-binding, cell cycle, cell division, magnesium, metal-binding, mitosis, nucleotide-binding, nucleus, phosphoprotein, transferase, tyrosine-protein kinase, ubl conjugation
• Biological source: Homo sapiens (human)
• Cellular location: Nucleus: P30291
• Total number of polymer chains: 1
• Total formula weight: 32849.20

Authors

Squire, C.J.,Dickson, J.M.,Ivanovic, I.,Baker, E.N. (deposition date: 2007-11-29, release date: 2007-12-18, Last modification date: 2023-11-01)

Primary citation

Smaill, J.B.,Lee, H.H.,Palmer, B.D.,Thompson, A.M.,Squire, C.J.,Baker, E.N.,Booth, R.J.,Kraker, A.,Hook, K.,Denny, W.A.
Synthesis and structure-activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases.
Bioorg.Med.Chem.Lett., 18:929-933, 2008

PubMed Abstract: Pyrrolo[3,4-c]carbazoles bearing solubilising basic side chains at the 8-position retain potent Wee1 and Chk1 inhibitory properties in isolated enzyme assays, and evidence of G2/M checkpoint abrogation in several cellular assays. Co-crystal structure studies confirm that the primary binding to the Wee1 enzyme is as described previously, with the C-8 side chains residing in an area of bulk tolerance.

PubMed: 18191399
DOI: 10.1016/j.bmcl.2007.12.046

Experimental method

X-RAY DIFFRACTION (2.2 Å)