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Structure paper

TitleStructure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 9881-9889, Year 2016
Publish dateAug 30, 2016 (structure data deposition date)
AuthorsButler, K.V. / Ma, A. / Yu, W. / Li, F. / Tempel, W. / Babault, N. / Pittella-Silva, F. / Shao, J. / Wang, J. / Luo, M. ...Butler, K.V. / Ma, A. / Yu, W. / Li, F. / Tempel, W. / Babault, N. / Pittella-Silva, F. / Shao, J. / Wang, J. / Luo, M. / Vedadi, M. / Brown, P.J. / Arrowsmith, C.H. / Jin, J.
External linksJ. Med. Chem. / PubMed:27804297
MethodsX-ray diffraction
Resolution1.95 - 2.1 Å
Structure data

PDB-5t5g:
human SETD8 in complex with MS2177
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5th7:
Complex of SETD8 with MS453
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-UNX:
Unknown entry

ChemComp-75P:
7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine

ChemComp-HOH:
WATER

ChemComp-7BY:
N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Structural Genomics / Structural Genomics Consortium / SGC / TRANSFERASE-TRANSFERASE INHIBITOR complex / TRANSFERASE

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