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TitleCrystallographic fragment screening reveals new starting points for PYCR1 inhibitor design.
Journal, issue, pagesBioorg. Chem., Vol. 165, Page 109024-109024, Year 2025
Publish dateJul 16, 2025 (structure data deposition date)
AuthorsRagin-Oh, W. / Czerwonka, D. / Tran, L.H. / Forlani, G. / Ruszkowski, M.
External linksBioorg. Chem. / PubMed:41016381
MethodsX-ray diffraction
Resolution1.57 - 1.7 Å
Structure data

PDB-9rzz:
PYCR1 in complex with pyrrolidine-1-sulfonic acid.
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-9s01:
PYCR1 in complex with L-tartrate
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-9s02:
PYCR1 in complex with 3-(2-thiazolyl)propionic acid
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-9s04:
PYCR1 in complex with 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1- yl)ethanone
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

PDB-1jkn:
Solution Structure of the Nudix Enzyme Diadenosine Tetraphosphate Hydrolase from Lupinus angustifolius Complexed with ATP

ChemComp-HOH:
WATER

ChemComp-TLA:
L(+)-TARTARIC ACID

ChemComp-R9M:
3-(1,3-thiazol-2-yl)propanoic acid

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

PDB-1jkq:
Testing the Water-Mediated HIN Recombinase DNA Recognition by Systematic Mutations

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / delta-1-pyrroline-5-carboxylate reductase / PYCR1 / cancer / crystallographic fragment screening (XFS) / molecular docking / inhibitors / proline metabolism

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