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Structure paper

TitleDynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition.
Journal, issue, pagesNucleic Acids Res., Vol. 49, Page 2266-2288, Year 2021
Publish dateSep 4, 2020 (structure data deposition date)
AuthorsOgden, T.E.H. / Yang, J.C. / Schimpl, M. / Easton, L.E. / Underwood, E. / Rawlins, P.B. / McCauley, M.M. / Langelier, M.F. / Pascal, J.M. / Embrey, K.J. / Neuhaus, D.
External linksNucleic Acids Res. / PubMed:33511412
MethodsX-ray diffraction
Resolution1.593 - 2.8 Å
Structure data

PDB-7aaa:
Crystal structure of the catalytic domain of human PARP1 (apo)
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-7aab:
Crystal structure of the catalytic domain of human PARP1 in complex with inhibitor EB-47
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-7aac:
Crystal structure of the catalytic domain of human PARP1 in complex with veliparib
Method: X-RAY DIFFRACTION / Resolution: 1.593 Å

PDB-7aad:
Crystal structure of the catalytic domain of human PARP1 in complex with olaparib
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

Chemicals

ChemComp-SO4:
SULFATE ION

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

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

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

ChemComp-78P:
(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium

ChemComp-09L:
4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one / medication, inhibitor*YM

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / PARP / PARylation / PARP inhibitor / substrate mimetic / inhibitor / NADH analog / EB47 / synthetic lethal

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