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Structure paper

TitleA potent and selective PARP14 inhibitor decreases protumor macrophage gene expression and elicits inflammatory responses in tumor explants.
Journal, issue, pagesCell Chem Biol, Vol. 28, Page 1158-, Year 2021
Publish dateApr 1, 2020 (structure data deposition date)
AuthorsSchenkel, L.B. / Molina, J.R. / Swinger, K.K. / Abo, R. / Blackwell, D.J. / Lu, A.Z. / Cheung, A.E. / Church, W.D. / Kunii, K. / Kuplast-Barr, K.G. ...Schenkel, L.B. / Molina, J.R. / Swinger, K.K. / Abo, R. / Blackwell, D.J. / Lu, A.Z. / Cheung, A.E. / Church, W.D. / Kunii, K. / Kuplast-Barr, K.G. / Majer, C.R. / Minissale, E. / Mo, J.R. / Niepel, M. / Reik, C. / Ren, Y. / Vasbinder, M.M. / Wigle, T.J. / Richon, V.M. / Keilhack, H. / Kuntz, K.W.
External linksCell Chem Biol / PubMed:33705687
MethodsX-ray diffraction
Resolution1.6 - 2.66 Å
Structure data

PDB-6we2:
Human PARP14 (ARTD8), catalytic fragment in complex with RBN012759
Method: X-RAY DIFFRACTION / Resolution: 2.66 Å

PDB-6we3:
Human PARP14 (ARTD8), catalytic fragment in complex with compound 3
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-6we4:
Human PARP14 (ARTD8), catalytic fragment in complex with compound 2
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-XBA:
7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-TZ7:
2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-FDR:
2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

ChemComp-TYG:
8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/Inhibitor / PARP14 / ARTD8 / monoPARP / ADP ribosylation / inhibitor complex / TRANSFERASE-Inhibitor complex / TRANSFERASE/TRANSFERASE Inhibitor / TRANSFERASE / TRANSFERASE-TRANSFERASE Inhibitor complex

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