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Structure paper

TitleDiscovery of PFI-6, a small-molecule chemical probe for the YEATS domain of MLLT1 and MLLT3.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 98, Page 129546-129546, Year 2023
Publish dateJun 22, 2023 (structure data deposition date)
AuthorsRaux, B. / Buchan, K.A. / Bennett, J. / Christott, T. / Dowling, M.S. / Farnie, G. / Fedorov, O. / Gamble, V. / Gileadi, C. / Giroud, C. ...Raux, B. / Buchan, K.A. / Bennett, J. / Christott, T. / Dowling, M.S. / Farnie, G. / Fedorov, O. / Gamble, V. / Gileadi, C. / Giroud, C. / Huber, K.V.M. / Korczynska, M. / Limberakis, C. / Narayanan, A. / Owen, D.R. / Saez, L.D. / Stock, I.A. / Londregan, A.T.
External linksBioorg. Med. Chem. Lett. / PubMed:37944866
MethodsX-ray diffraction
Resolution1.26 - 1.7 Å
Structure data

PDB-8pj7:
MLLT3 in complex with compound PFI-6
Method: X-RAY DIFFRACTION / Resolution: 1.26 Å

PDB-8pji:
MLLT1 in complex with compound 10a
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-ZJ9:
~{N}-[(1~{R})-2,3-dihydro-1~{H}-inden-1-yl]-5-[4-(dimethylcarbamoyl)-3-oxidanyl-phenyl]-1,2-oxazole-3-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

ChemComp-ZJF:
~{N}-cyclopentyl-1-(3-hydroxyphenyl)imidazole-4-carboxamide

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
KeywordsPEPTIDE BINDING PROTEIN / complex inhibitor

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