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Structure paper

TitleAI-assisted delivery of novel covalent WRN inhibitors from a non-covalent fragment screen.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 131, Page 130421-130421, Year 2025
Publish dateJul 2, 2025 (structure data deposition date)
AuthorsSmith, G.M.T. / Aithani, L. / Barrett, C.E. / Bucher, A.O. / Cooper, C.D.O. / Degorce, S.L. / Dore, A.S. / Fletcher, C.T. / Huber, S. / Huckvale, R. ...Smith, G.M.T. / Aithani, L. / Barrett, C.E. / Bucher, A.O. / Cooper, C.D.O. / Degorce, S.L. / Dore, A.S. / Fletcher, C.T. / Huber, S. / Huckvale, R. / Kennedy, A.J. / Mornement, A.A. / Pickworth, M. / Rucktooa, P. / Scully, C.C.G. / Skerratt, S.E.
External linksBioorg. Med. Chem. Lett. / PubMed:41038585
MethodsX-ray diffraction
Resolution2.193 - 2.296 Å
Structure data

PDB-9rti:
Structure of WRN in complex with ATPgS and covalent ligand Compound 7
Method: X-RAY DIFFRACTION / Resolution: 2.197 Å

PDB-9rur:
Structure of WRN in complex with ATPgS and covalent ligand Compound 4d
Method: X-RAY DIFFRACTION / Resolution: 2.296 Å

PDB-9rus:
Structure of WRN in complex with ATPgS and Compound 3
Method: X-RAY DIFFRACTION / Resolution: 2.193 Å

Chemicals

ChemComp-AGS:
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER / ATP-gamma-S, energy-carrying molecule analogue*YM

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

ChemComp-EDO:
1,2-ETHANEDIOL

PDB-1jj8:
Testing the Water-Mediated HIN Recombinase DNA Recognition by Systematic Mutations


PDB Unreleased entry

PDB-1jjq: Unknown entry

ChemComp-MLT:
D-MALATE

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

PDB-1jjk:
Selenomethionine Substitution of Orotidine-5'-monophosphate Decarboxylase from E. coli Causes a Change in Crystal Contacts and Space Group

ChemComp-ADP:
ADENOSINE-5'-DIPHOSPHATE / ADP, energy-carrying molecule*YM

ChemComp-MG:
Unknown entry

ChemComp-GQP:
1-[(4-fluorophenyl)methyl]benzimidazole

Source
  • homo sapiens (human)
KeywordsHYDROLASE / DNA Damage Repair / Inhibitor / Complex / Helicase

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