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TitleAiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 8321-8336, Year 2018
Publish dateAug 18, 2018 (structure data deposition date)
AuthorsBamborough, P. / Chung, C.W. / Furze, R.C. / Grandi, P. / Michon, A.M. / Watson, R.J. / Mitchell, D.J. / Barnett, H. / Prinjha, R.K. / Rau, C. ...Bamborough, P. / Chung, C.W. / Furze, R.C. / Grandi, P. / Michon, A.M. / Watson, R.J. / Mitchell, D.J. / Barnett, H. / Prinjha, R.K. / Rau, C. / Sheppard, R.J. / Werner, T. / Demont, E.H.
External linksJ. Med. Chem. / PubMed:30226378
MethodsX-ray diffraction
Resolution1.7 - 2.61 Å
Structure data

PDB-6hdn:
Crystal structure of human ATAD2 bromodomain in complex with 3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyridin-2(1H)-one
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6hdo:
Crystal structure of human ATAD2 bromodomain in complex with 8-(((1R,2R,3R,5S)-2-(2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)quinolin-2(1H)-one
Method: X-RAY DIFFRACTION / Resolution: 2.61 Å

PDB-6hdq:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH : 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-FZB:
3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyridin-2(1H)-one

ChemComp-HOH:
WATER

ChemComp-FZH:
8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-quinolin-2-one

ChemComp-FZE:
8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-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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