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TitleDiscovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 13879-13891, Year 2022
Publish dateMay 13, 2022 (structure data deposition date)
AuthorsStockley, M.L. / Ferdinand, A. / Benedetti, G. / Blencowe, P. / Boyd, S.M. / Calder, M. / Charles, M.D. / Edwardes, L.V. / Ekwuru, T. / Finch, H. ...Stockley, M.L. / Ferdinand, A. / Benedetti, G. / Blencowe, P. / Boyd, S.M. / Calder, M. / Charles, M.D. / Edwardes, L.V. / Ekwuru, T. / Finch, H. / Galbiati, A. / Geo, L. / Grande, D. / Grinkevich, V. / Holliday, N.D. / Krajewski, W.W. / MacDonald, E. / Majithiya, J.B. / McCarron, H. / McWhirter, C.L. / Patel, V. / Pedder, C. / Rajendra, E. / Ranzani, M. / Rigoreau, L.J.M. / Robinson, H.M.R. / Schaedler, T. / Sirina, J. / Smith, G.C.M. / Swarbrick, M.E. / Turnbull, A.P. / Willis, S. / Heald, R.A.
External linksJ. Med. Chem. / PubMed:36200480
MethodsX-ray diffraction
Resolution2.26 - 2.99 Å
Structure data

PDB-7zus:
Crystal structure of ternary complex of Pol theta polymerase domain
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

PDB-7zx0:
Crystal structure of Pol theta polymerase domain in complex with compound 5
Method: X-RAY DIFFRACTION / Resolution: 2.99 Å

PDB-7zx1:
Crystal structure of Pol theta polymerase domain in complex with compound 22
Method: X-RAY DIFFRACTION / Resolution: 2.829 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-DG3:
2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE

ChemComp-HOH:
WATER

ChemComp-K7X:
2-[5-bromanyl-3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]oxy-~{N}-ethyl-~{N}-(3-methylphenyl)ethanamide

ChemComp-K8I:
(2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide

Source
  • homo sapiens (human)
  • synthetic construct (others)
KeywordsTRANSFERASE / DNA polymerase / protein-DNA complex / DNA repair / inhibitor

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