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TitleSubstitutions at the C-8 position of quinazolin-4-ones improve the potency of nicotinamide site binding tankyrase inhibitors.
Journal, issue, pagesEur. J. Med. Chem., Vol. 288, Page 117397-117397, Year 2025
Publish dateFeb 22, 2024 (structure data deposition date)
AuthorsBosetti, C. / Kampasis, D. / Brinch, S.A. / Galera-Prat, A. / Karelou, M. / Dhakar, S.S. / Alaviuhkola, J. / Waaler, J. / Lehtio, L. / Kostakis, I.K.
External linksEur. J. Med. Chem. / PubMed:39983556
MethodsX-ray diffraction
Resolution1.75 - 2.5 Å
Structure data

PDB-8s4v:
Tankyrase 2 in complex with a quinazolin-4-one inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-8s4w:
Tankyrase 2 in complex with a quinazolin-4-one inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.12 Å

PDB-8s4x:
Tankyrase 2 in complex with a quinazolin-4-one inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-8s60:
Tankyrase 2 in complex with a quinazolin-4-one inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.801 Å

PDB-9feg:
PARP15 in complex with a quinazolin-4-one inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

PDB-1h43:
R210E N-TERMINAL LOBE HUMAN LACTOFERRIN

ChemComp-SO4:
SULFATE ION

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

PDB-1h44:
R210L N-TERMINAL LOBE HUMAN LACTOFERRIN

PDB-1h42:
FERREDOXIN:NADP+ REDUCTASE MUTANT WITH THR 155 REPLACED BY GLY, ALA 160 REPLACED BY THR AND LEU 263 REPLACED BY PRO (T155G-A160T-L263P)

PDB-1h5b:
T cell receptor Valpha11 (AV11S5) domain

ChemComp-GOL:
GLYCEROL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-MPD:
(4S)-2-METHYL-2,4-PENTANEDIOL / precipitant*YM

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Inhibitor / Tankyrase 2 / quinazolin-4-one / PARP15 / ARTD7

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