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TitleOptimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 7, Page 730-734, Year 2016
Publish dateSep 18, 2015 (structure data deposition date)
AuthorsScheufler, C. / Mobitz, H. / Gaul, C. / Ragot, C. / Be, C. / Fernandez, C. / Beyer, K.S. / Tiedt, R. / Stauffer, F.
External linksAcs Med. Chem. Lett. / PubMed:27563394
MethodsX-ray diffraction
Resolution2.2 - 2.61 Å
Structure data

PDB-5dtm:
Crystal structure of Dot1L in complex with inhibitor CPD1 [4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide]
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5dtq:
Crystal structure of Dot1L in complex with inhibitor CPD3 [(2,6-dichlorophenyl)(quinolin-6-yl)methanone]
Method: X-RAY DIFFRACTION / Resolution: 2.61 Å

PDB-5dtr:
Crystal structure of Dot1L in complex with inhibitor CPD5 [N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine]
Method: X-RAY DIFFRACTION / Resolution: 2.34 Å

Chemicals

ChemComp-5F4:
4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-5F6:
(2,6-dichlorophenyl)(quinolin-6-yl)methanone

ChemComp-5F7:
N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Inhibitor / Complex / Methyltransferase

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