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Structure paper

TitleFragment-Based Drug Design of Novel Pyranopyridones as Cell Active and Orally Bioavailable Tankyrase Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 6, Page 1019-1024, Year 2015
Publish dateJun 21, 2015 (structure data deposition date)
Authorsde Vicente, J. / Tivitmahaisoon, P. / Berry, P. / Bolin, D.R. / Carvajal, D. / He, W. / Huang, K.S. / Janson, C. / Liang, L. / Lukacs, C. ...de Vicente, J. / Tivitmahaisoon, P. / Berry, P. / Bolin, D.R. / Carvajal, D. / He, W. / Huang, K.S. / Janson, C. / Liang, L. / Lukacs, C. / Petersen, A. / Qian, H. / Yi, L. / Zhuang, Y. / Hermann, J.C.
External linksAcs Med. Chem. Lett. / PubMed:26396691
MethodsX-ray diffraction
Resolution1.55 - 2 Å
Structure data

PDB-5c5p:
CRYSTAL STRUCTURE OF HUMAN TANKYRASE-2 IN COMPLEX WITH A PYRANOPYRIDONE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-5c5q:
CRYSTAL STRUCTURE OF HUMAN TANKYRASE-2 IN COMPLEX WITH A PYRANOPYRIDONE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5c5r:
CRYSTAL STRUCTURE OF HUMAN TANKYRASE-2 IN COMPLEX WITH A PYRANOPYRIDONE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-0E0:
(3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-G9W:
(3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one

ChemComp-0E1:
(7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / WNT-SIGNALLING / BETA-CATENIN / PARP-DOMAIN / ADP-RIBOSYLATION / AXIN / TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX

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