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Structure paper

TitleStructural basis for allosteric PARP-1 retention on DNA breaks.
Journal, issue, pagesScience, Vol. 368, Year 2020
Publish dateJan 30, 2019 (structure data deposition date)
AuthorsZandarashvili, L. / Langelier, M.F. / Velagapudi, U.K. / Hancock, M.A. / Steffen, J.D. / Billur, R. / Hannan, Z.M. / Wicks, A.J. / Krastev, D.B. / Pettitt, S.J. ...Zandarashvili, L. / Langelier, M.F. / Velagapudi, U.K. / Hancock, M.A. / Steffen, J.D. / Billur, R. / Hannan, Z.M. / Wicks, A.J. / Krastev, D.B. / Pettitt, S.J. / Lord, C.J. / Talele, T.T. / Pascal, J.M. / Black, B.E.
External linksScience / PubMed:32241924
MethodsX-ray diffraction
Resolution1.8 - 2.9 Å
Structure data

PDB-6ntu:
Crystal Structure of human PARP-1 ART domain bound to inhibitor UKTT-15
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6vkk:
Crystal Structure of human PARP-1 CAT domain bound to inhibitor rucaparib
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6vko:
Crystal Structure of human PARP-1 CAT domain bound to inhibitor UKTT15
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-6vkq:
Crystal Structure of human PARP-1 CAT domain bound to inhibitor EB-47
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

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

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-L1S:
methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-RPB:
Rucaparib / anticancer, inhibitor*YM

ChemComp-GOL:
GLYCEROL

ChemComp-UHB:
2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide

Source
  • homo sapiens (human)
Keywordstransferase/transferase inhibitor / PARP-1 / poly(ADP-ribose) polymerase / PARP inhibitor / PARP1 / ARTD1 / TRANSFERASE / transferase-transferase inhibitor complex / TRANSFERASE/INHIBITOR / TRANSFERASE-INHIBITOR complex

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