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Structure paper

TitleDiscovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 4059-4085, Year 2023
Publish dateMay 18, 2022 (structure data deposition date)
AuthorsNishigaya, Y. / Takase, S. / Sumiya, T. / Kikuzato, K. / Sato, T. / Niwa, H. / Sato, S. / Nakata, A. / Sonoda, T. / Hashimoto, N. ...Nishigaya, Y. / Takase, S. / Sumiya, T. / Kikuzato, K. / Sato, T. / Niwa, H. / Sato, S. / Nakata, A. / Sonoda, T. / Hashimoto, N. / Namie, R. / Honma, T. / Umehara, T. / Shirouzu, M. / Koyama, H. / Yoshida, M. / Ito, A. / Shirai, F.
External linksJ. Med. Chem. / PubMed:36882960
MethodsX-ray diffraction
Resolution1.45 - 2 Å
Structure data

PDB-7xua:
Structure of G9a in complex with compound 10a
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-7xub:
Structure of G9a in complex with compound 10d
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7xuc:
Structure of G9a in complex with compound 11a
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-7xud:
Structure of G9a in complex with compound 26a
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-SFG:
SINEFUNGIN

ChemComp-I5X:
~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-I6L:
~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)pentyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide

ChemComp-I6S:
3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide

ChemComp-CL:
Unknown entry

ChemComp-I6Z:
~{N}-[(2~{S})-4-cyclopropyl-1-oxidanylidene-1-phenylazanyl-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / histone lysine methyltransferase / inhibitor / protein-inhibitor complex

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