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TitleFragment-based ligand design of novel potent inhibitors of tankyrases.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 4497-4508, Year 2013
Publish dateJan 18, 2013 (structure data deposition date)
AuthorsLarsson, E.A. / Jansson, A.E. / Ng, F.M. / Then, S.W. / Panicker, R. / Liu, B. / Sangthongpitag, K. / Pendharkar, V. / Tai, S.J. / Hill, J. ...Larsson, E.A. / Jansson, A.E. / Ng, F.M. / Then, S.W. / Panicker, R. / Liu, B. / Sangthongpitag, K. / Pendharkar, V. / Tai, S.J. / Hill, J. / Dan, C. / Ho, S.Y. / Cheong, W.W. / Poulsen, A. / Blanchard, S. / Lin, G.R. / Alam, J. / Keller, T.H. / Nordlund, P.
External linksJ. Med. Chem. / PubMed:23672613
MethodsX-ray diffraction
Resolution1.9 - 2.38 Å
Structure data

PDB-3w51:
Tankyrase in complex with 2-hydroxy-4-methylquinoline
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-4iue:
Tankyrase in complex with 7-(2-fluorophenyl)-4-methyl-1,2-dihydroquinolin-2-one
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

PDB-4j1z:
Tankyrase 2 in complex with 4-chloro-1,2-dihydrophatalzin-one
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-4j21:
Tankyrase 2 in complex with 7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-4j22:
Tankyrase 2 in complex with 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
Method: X-RAY DIFFRACTION / Resolution: 2.12 Å

PDB-4j3l:
Tankyrase 2 in complex with 3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-4j3m:
Tankyrase 2 in complex with 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-AJ2:
4-methylquinolin-2-ol

ChemComp-ZN:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-AJ4:
7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one

ChemComp-495:
4-chlorophthalazin-1(2H)-one

ChemComp-AJ6:
7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one

ChemComp-AJ7:
3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

ChemComp-AJ5:
3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide

ChemComp-AJ8:
3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Ribosylation / ribosylations / CATALYTIC FRAGMENT / PARP / ADP-RIBOSYLATION / ANK REPEAT / GLYCOSYLTRANSFERASE / MEMBRANE / MRNA TRANSPORT / NAD / TELOMERE / TRANSLOCATION / WNT-SIGNALLING

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