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TitleConformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 13, Page 1137-1143, Year 2022
Publish dateFeb 11, 2022 (structure data deposition date)
AuthorsAlford, J.S. / Lampe, J.W. / Brach, D. / Chesworth, R. / Cosmopoulos, K. / Duncan, K.W. / Eckley, S.T. / Kutok, J.L. / Raimondi, A. / Riera, T.V. ...Alford, J.S. / Lampe, J.W. / Brach, D. / Chesworth, R. / Cosmopoulos, K. / Duncan, K.W. / Eckley, S.T. / Kutok, J.L. / Raimondi, A. / Riera, T.V. / Shook, B. / Tang, C. / Totman, J. / Farrow, N.A.
External linksAcs Med. Chem. Lett. / PubMed:35859865
MethodsX-ray diffraction
Resolution2.3 - 2.438 Å
Structure data

PDB-7ty2:
Crystal Structure of SETD2 Bound to an Indole-based Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.438 Å

PDB-7ty3:
Crystal Structure of SETD2 Bound to an Indole-based Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-SAM:
S-ADENOSYLMETHIONINE

ChemComp-KS6:
N-[(1R,3S)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-KRF:
N-[(1R,3R)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / histone-lysine N-methyltransferase / TRANSFERASE-TRANSFERASE INHIBITOR complex

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