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TitleDiscovery of a Novel Chemotype of Histone Lysine Methyltransferase EHMT1/2 (GLP/G9a) Inhibitors: Rational Design, Synthesis, Biological Evaluation, and Co-crystal Structure.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 2666-2689, Year 2019
Publish dateAug 30, 2018 (structure data deposition date)
AuthorsMilite, C. / Feoli, A. / Horton, J.R. / Rescigno, D. / Cipriano, A. / Pisapia, V. / Viviano, M. / Pepe, G. / Amendola, G. / Novellino, E. ...Milite, C. / Feoli, A. / Horton, J.R. / Rescigno, D. / Cipriano, A. / Pisapia, V. / Viviano, M. / Pepe, G. / Amendola, G. / Novellino, E. / Cosconati, S. / Cheng, X. / Castellano, S. / Sbardella, G.
External linksJ. Med. Chem. / PubMed:30753076
MethodsX-ray diffraction
Resolution1.591 - 1.947 Å
Structure data

PDB-6mbo:
GLP Methyltransferase with Inhibitor EML741-P212121 Crystal Form
Method: X-RAY DIFFRACTION / Resolution: 1.591 Å

PDB-6mbp:
GLP Methyltransferase with Inhibitor EML741- P3121 Crystal Form
Method: X-RAY DIFFRACTION / Resolution: 1.947 Å

Chemicals

ChemComp-JDG:
2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine

ChemComp-ZN:
Unknown entry

ChemComp-SAH:
S-ADENOSYL-L-HOMOCYSTEINE

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Histone / H3 / Methylation Inhibition / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex / TRANSFERASE/TRANSFERASE INHBITOR / TRANSFERASE-TRANSFERASE INHBITOR complex

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