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Structure paper

TitleStructural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 1262-1271, Year 2017
Publish dateAug 22, 2014 (structure data deposition date)
AuthorsThorsell, A.G. / Ekblad, T. / Karlberg, T. / Low, M. / Pinto, A.F. / Tresaugues, L. / Moche, M. / Cohen, M.S. / Schuler, H.
External linksJ. Med. Chem. / PubMed:28001384
MethodsX-ray diffraction
Resolution1.25 - 3.22 Å
Structure data

PDB-4r5w:
Human artd1 (parp1) - catalytic domain in complex with inhibitor xav939
Method: X-RAY DIFFRACTION / Resolution: 2.84 Å

PDB-4r6e:
Human artd1 (parp1) - catalytic domain in complex with inhibitor niraparib
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4rv6:
Human ARTD1 (PARP1) catalytic domain in complex with inhibitor Rucaparib
Method: X-RAY DIFFRACTION / Resolution: 3.19 Å

PDB-4tvj:
HUMAN ARTD2 (PARP2) - CATALYTIC DOMAIN IN COMPLEX WITH OLAPARIB
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4und:
HUMAN ARTD1 (PARP1) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR TALAZOPARIB
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4uxb:
Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor PJ34
Method: X-RAY DIFFRACTION / Resolution: 3.22 Å

PDB-5lx6:
Human PARP10 (ARTD10), catalytic fragment in complex with PARP inhibitor Veliparib
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

Chemicals

ChemComp-SO4:
SULFATE ION / Sulfate

ChemComp-XAV:
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol

ChemComp-HOH:
WATER / Water

ChemComp-3JD:
2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide / medication, anticancer*YM / Niraparib

ChemComp-GOL:
GLYCEROL / Glycerol

ChemComp-RPB:
Rucaparib / anticancer, inhibitor*YM / Rucaparib

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

ChemComp-2YQ:
(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one / medication, anticancer, inhibitor*YM / Talazoparib

ChemComp-NA:
Unknown entry

ChemComp-P34:
N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE

ChemComp-78P:
(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium / anticancer, inhibitor*YM / Veliparib

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / ADP-RIBOSYLATION / DNA REPAIR / ADP-RIBOSYL TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex / TRANSFERASE / Poly(ADP-Ribose) transferase / Inhibitor / PROTEIN-INHIBITOR COMPLEX / NAD / ADP-RIBOSE / PARP1 / ARTD1 / ARTD TRANSFERASE DOMAIN / ADP- RIBOSYLATION / Transferase domain / PARP inhibitor

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