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6I18

CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH BDP-13176

Summary for 6I18
Entry DOI10.2210/pdb6i18/pdb
DescriptorFascin, ACETATE ION, 1,2-ETHANEDIOL, ... (5 entities in total)
Functional Keywordsactin bundling, small molecule inhibition, structural protein
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total formula weight55468.64
Authors
Schuettelkopf, A.W. (deposition date: 2018-10-27, release date: 2019-02-27, Last modification date: 2024-01-24)
Primary citationFrancis, S.,Croft, D.,Schuttelkopf, A.W.,Parry, C.,Pugliese, A.,Cameron, K.,Claydon, S.,Drysdale, M.,Gardner, C.,Gohlke, A.,Goodwin, G.,Gray, C.H.,Konczal, J.,McDonald, L.,Mezna, M.,Pannifer, A.,Paul, N.R.,Machesky, L.,McKinnon, H.,Bower, J.
Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29:1023-1029, 2019
Cited by
PubMed Abstract: Fascin is an actin binding and bundling protein that is not expressed in normal epithelial tissues but overexpressed in a variety of invasive epithelial tumors. It has a critical role in cancer cell metastasis by promoting cell migration and invasion. Here we report the crystal structures of fascin in complex with a series of novel and potent inhibitors. Structure-based elaboration of these compounds enabled the development of a series with nanomolar affinities for fascin, good physicochemical properties and the ability to inhibit fascin-mediated bundling of filamentous actin. These compounds provide promising starting points for fascin-targeted anti-metastatic therapies.
PubMed: 30773430
DOI: 10.1016/j.bmcl.2019.01.035
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.49 Å)
Structure validation

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