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Structure paper

TitleA Chemical Probe for the ATAD2 Bromodomain.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 55, Page 11382-11386, Year 2016
Publish dateJul 17, 2016 (structure data deposition date)
AuthorsBamborough, P. / Chung, C.W. / Demont, E.H. / Furze, R.C. / Bannister, A.J. / Che, K.H. / Diallo, H. / Douault, C. / Grandi, P. / Kouzarides, T. ...Bamborough, P. / Chung, C.W. / Demont, E.H. / Furze, R.C. / Bannister, A.J. / Che, K.H. / Diallo, H. / Douault, C. / Grandi, P. / Kouzarides, T. / Michon, A.M. / Mitchell, D.J. / Prinjha, R.K. / Rau, C. / Robson, S. / Sheppard, R.J. / Upton, R. / Watson, R.J.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:27530368
MethodsX-ray diffraction
Resolution1.19 - 1.9 Å
Structure data

PDB-5lj0:
Crystal structure of human ATAD2 bromodomain in complex with 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-5lj1:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5lj2:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-6XX:
8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-6XW:
5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / INHIBITOR / ATAD2 / BROMODOMAIN / EPIGENETICS / ATPase family AAA domain-containing protein 2 / HISTONE / EPIGENETIC READER / BRD4 / BROMODOMAIN CONTAINING PROTEIN 4 / ANTAGONIST

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