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Structure paper

TitleNew Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 10, Page 1655-1660, Year 2019
Publish dateNov 11, 2019 (structure data deposition date)
AuthorsStauffer, F. / Weiss, A. / Scheufler, C. / Mobitz, H. / Ragot, C. / Beyer, K.S. / Calkins, K. / Guthy, D. / Kiffe, M. / Van Eerdenbrugh, B. ...Stauffer, F. / Weiss, A. / Scheufler, C. / Mobitz, H. / Ragot, C. / Beyer, K.S. / Calkins, K. / Guthy, D. / Kiffe, M. / Van Eerdenbrugh, B. / Tiedt, R. / Gaul, C.
External linksAcs Med. Chem. Lett. / PubMed:31857842
MethodsX-ray diffraction
Resolution1.98 - 2.21 Å
Structure data

PDB-6te6:
Crystal structure of Dot1L in complex with an inhibitor (compound 3).
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-6tel:
Crystal structure of Dot1L in complex with an inhibitor (compound 10).
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

PDB-6ten:
Crystal structure of Dot1L in complex with an inhibitor (compound 11).
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

Chemicals

ChemComp-N4W:
~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine

ChemComp-HOH:
WATER

ChemComp-N4Z:
~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{N}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine

ChemComp-K:
Unknown entry

ChemComp-N5K:
3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Dot1L / complex structure / inhibitor

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