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TitleDiscovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 7706-7718, Year 2012
Publish dateMay 4, 2012 (structure data deposition date)
AuthorsAndersson, C.D. / Karlberg, T. / Ekblad, T. / Lindgren, A.E. / Thorsell, A.G. / Spjut, S. / Uciechowska, U. / Niemiec, M.S. / Wittung-Stafshede, P. / Weigelt, J. ...Andersson, C.D. / Karlberg, T. / Ekblad, T. / Lindgren, A.E. / Thorsell, A.G. / Spjut, S. / Uciechowska, U. / Niemiec, M.S. / Wittung-Stafshede, P. / Weigelt, J. / Elofsson, M. / Schuler, H. / Linusson, A.
External linksJ. Med. Chem. / PubMed:22823910
MethodsX-ray diffraction
Resolution1.9 - 2.8 Å
Structure data

PDB-4f0e:
Human ADP-RIBOSYLTRANSFERASE 7 (ARTD7/PARP15), CATALYTIC DOMAIN IN COMPLEX WITH STO1102
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-4f1l:
Human Artd8 (Parp14, Bal2) - catalytic domain in complex with inhibitor A16(Z)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-4f1q:
Human Artd8 (Parp14, Bal2) - catalytic domain in complex with A16(E)
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-0RU:
8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one

ChemComp-HOH:
WATER

ChemComp-0RY:
(2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid

ChemComp-NO3:
NITRATE ION

ChemComp-0RZ:
(2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / ARTD / PARP / POLY (ADP-RIBOSE) POLYMERASE / ADP-RIBOSE / BAL3 / B-AGGRESSIVE LYMPHOMA PROTEIN 3 / TRANSFERASE / GLYCOSYLTRANSFERASE / NUCLEUS / TRANSCRIPTION / TRANSCRIPTION REGULATION / TRANSFERASE-TRANSFERASE INHIBITOR complex / NAD / PARP14 / BAL2 / ARTD8 / ARTD Transferase domain / ADP-ribosylation / ADP-RIBOSE TRANSFERASE

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