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Structure paper

TitleStructure-Based Design, Synthesis and Evaluation in Vitro of Arylnaphthyridinones, Arylpyridopyrimidinones and Their Tetrahydro Derivatives as Inhibitors of the Tankyrases.
Journal, issue, pagesBioorg. Med. Chem., Vol. 23, Page 3013-, Year 2015
Publish dateAug 19, 2014 (structure data deposition date)
AuthorsKumpan, K. / Nathubhai, A. / Zhang, C. / Wood, P.J. / Lloyd, M.D. / Thompson, A.S. / Haikarainen, T. / Lehtio, L. / Threadgill, M.D.
External linksBioorg. Med. Chem. / PubMed:26026769
MethodsX-ray diffraction
Resolution1.8 - 1.95 Å
Structure data

PDB-4ux4:
Crystal structure of human tankyrase 2 in complex with 1-methyl-7-(4- methylphenyl)-5-oxo-5,6-dihydro-1,6-naphthyridin-1-ium
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4w5i:
Crystal structure of human tankyrase 2 in complex with 1-methyl-7-phenyl-1,2,3,4,5,6-hexahydro-1,6- naphthyridin-5-one
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-E9L:
(1S)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-naphthyridin-1-ium

ChemComp-ZN:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-3GX:
1-methyl-7-phenyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5(1H)-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / DIPHTHERIA TOXIN LIKE FOLD / ADP- RIBOSYLATION / TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX / PROTEIN-LIGAND COMPLEX

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