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Structure paper

TitleIdentification of RP-6685 , an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Pol theta.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 13198-13215, Year 2022
Publish dateAug 13, 2022 (structure data deposition date)
AuthorsBubenik, M. / Mader, P. / Mochirian, P. / Vallee, F. / Clark, J. / Truchon, J.F. / Perryman, A.L. / Pau, V. / Kurinov, I. / Zahn, K.E. ...Bubenik, M. / Mader, P. / Mochirian, P. / Vallee, F. / Clark, J. / Truchon, J.F. / Perryman, A.L. / Pau, V. / Kurinov, I. / Zahn, K.E. / Leclaire, M.E. / Papp, R. / Mathieu, M.C. / Hamel, M. / Duffy, N.M. / Godbout, C. / Casas-Selves, M. / Falgueyret, J.P. / Baruah, P.S. / Nicolas, O. / Stocco, R. / Poirier, H. / Martino, G. / Fortin, A.B. / Roulston, A. / Chefson, A. / Dorich, S. / St-Onge, M. / Patel, P. / Pellerin, C. / Ciblat, S. / Pinter, T. / Barabe, F. / El Bakkouri, M. / Parikh, P. / Gervais, C. / Sfeir, A. / Mamane, Y. / Morris, S.J. / Black, W.C. / Sicheri, F. / Gallant, M.
External linksJ. Med. Chem. / PubMed:36126059
MethodsX-ray diffraction
Resolution2.34 - 2.59 Å
Structure data

PDB-8e23:
Human DNA polymerase theta in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.59 Å

PDB-8e24:
Human DNA polymerase theta in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.34 Å

Chemicals

ChemComp-MG:
Unknown entry

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

ChemComp-UAF:
N-methyl-N-phenyl[(3aM)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1H)-yl]ethanethioamide

ChemComp-HOH:
WATER

ChemComp-UA6:
2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide

Source
  • homo sapiens (human)
  • synthetic construct (others)
KeywordsDNA BINDING PROTEIN/DNA / DNA polymerase theta / inhibitor / allosteric / complex / DNA BINDING PROTEIN / DNA BINDING PROTEIN-DNA complex

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