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Structure paper

TitleFree energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 39, Page 127904-127904, Year 2021
Publish dateApr 28, 2020 (structure data deposition date)
AuthorsO' Donovan, D.H. / Gregson, C. / Packer, M.J. / Greenwood, R. / Pike, K.G. / Kawatkar, S. / Bloecher, A. / Robinson, J. / Read, J. / Code, E. ...O' Donovan, D.H. / Gregson, C. / Packer, M.J. / Greenwood, R. / Pike, K.G. / Kawatkar, S. / Bloecher, A. / Robinson, J. / Read, J. / Code, E. / Hsu, J.H. / Shen, M. / Woods, H. / Barton, P. / Fillery, S. / Williamson, B. / Rawlins, P.B. / Bagal, S.K.
External linksBioorg. Med. Chem. Lett. / PubMed:33684441
MethodsX-ray diffraction
Resolution1.84 - 2.26 Å
Structure data

PDB-6yvi:
EED in complex with a cyano-benzofuran
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

PDB-6yvj:
EED in complex with a triazolopyrimidine
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-L9W:
N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

ChemComp-PV5:
5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

ChemComp-EJR:
N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

Source
  • homo sapiens (human)
KeywordsPROTEIN BINDING / Methyl transferase EED PRC2 epigenetic H3K27 WD40 inhibitor

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