4I9I

Crystal structure of tankyrase 1 with compound 4

Summary for 4I9I

Entry DOI	10.2210/pdb4i9i/pdb
Related	4DVI
Descriptor	Tankyrase-1, ZINC ION, N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide, ... (4 entities in total)
Functional Keywords	tankyrase, parp, inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological source	Homo sapiens (human)
Cellular location	Cytoplasm: O95271
Total number of polymer chains	4
Total formula weight	102196.83
Authors	Huang, X. (deposition date: 2012-12-05, release date: 2013-02-06, Last modification date: 2024-11-27)
Primary citation	Bregman, H.,Gunaydin, H.,Gu, Y.,Schneider, S.,Wilson, C.,DiMauro, E.F.,Huang, X. Discovery of a class of novel tankyrase inhibitors that bind to both the nicotinamide pocket and the induced pocket. J.Med.Chem., 56:1341-1345, 2013 Cited by PubMed Abstract: Potent and selective inhibitors of tankyrases have recently been characterized to bind to an induced pocket. Here we report the identification of a novel potent and selective tankyrase inhibitor that binds to both the nicotinamide pocket and the induced pocket. The crystal structure of human TNKS1 in complex with this "dual-binder" provides a molecular basis for their strong and specific interactions and suggests clues for the further development of tankyrase inhibitors. PubMed: 23316926 DOI: 10.1021/jm301607v PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.4 Å)

Structure validation