4LI8

TANKYRASE-1 complexed with small molecule inhibitor 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide

Summary for 4LI8

• Entry DOI: 10.2210/pdb4li8/pdb
• Related: 4LI6 4LI7
• Descriptor: Tankyrase-1, ZINC ION, 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide, ... (5 entities in total)
• Functional Keywords: transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: O95271
• Total number of polymer chains: 2
• Total formula weight: 52383.71

Authors

Kirby, C.A.,Stams, T. (deposition date: 2013-07-02, release date: 2013-08-14, Last modification date: 2024-02-28)

• Primary citation: Shultz, M.D.,Cheung, A.K.,Kirby, C.A.,Firestone, B.,Fan, J.,Chen, C.H.,Chen, Z.,Chin, D.N.,Dipietro, L.,Fazal, A.,Feng, Y.,Fortin, P.D.,Gould, T.,Lagu, B.,Lei, H.,Lenoir, F.,Majumdar, D.,Ochala, E.,Palermo, M.G.,Pham, L.,Pu, M.,Smith, T.,Stams, T.,Tomlinson, R.C.,Toure, B.B.,Visser, M.,Wang, R.M.,Waters, N.J.,Shao, W.; Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.; J.Med.Chem., 56:6495-6511, 2013; PubMed: 23844574; DOI: 10.1021/jm400807n

Experimental method

X-RAY DIFFRACTION (2.521 Å)