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TitleA Qualified Success: Discovery of a New Series of ATAD2 Bromodomain Inhibitors with a Novel Binding Mode Using High-Throughput Screening and Hit Qualification.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 7506-7525, Year 2019
Publish dateJun 30, 2019 (structure data deposition date)
AuthorsBamborough, P. / Chung, C.W. / Demont, E.H. / Bridges, A.M. / Craggs, P.D. / Dixon, D.P. / Francis, P. / Furze, R.C. / Grandi, P. / Jones, E.J. ...Bamborough, P. / Chung, C.W. / Demont, E.H. / Bridges, A.M. / Craggs, P.D. / Dixon, D.P. / Francis, P. / Furze, R.C. / Grandi, P. / Jones, E.J. / Karamshi, B. / Locke, K. / Lucas, S.C.C. / Michon, A.M. / Mitchell, D.J. / Pogany, P. / Prinjha, R.K. / Rau, C. / Roa, A.M. / Roberts, A.D. / Sheppard, R.J. / Watson, R.J.
External linksJ. Med. Chem. / PubMed:31398032
MethodsX-ray diffraction
Resolution1.82 - 2.09 Å
Structure data

PDB-6s55:
Crystal structure of human ATAD2 bromodomain in complex with N-(4-bromo-3-((3-methylpiperidin-1-yl)sulfonyl)phenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-6s56:
Crystal structure of human ATAD2 bromodomain in complex with N-(4-chloro-3-(N,N-dimethylsulfamoyl)phenyl)-2-(2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)acetamide
Method: X-RAY DIFFRACTION / Resolution: 2.01 Å

PDB-6s57:
Crystal structure of human ATAD2 bromodomain in complex withN-(3-(azepan-1-ylsulfonyl)-4-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-SO4:
SULFATE ION

ChemComp-KW5:
2-[2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-bromanyl-3-[(3~{S})-3-methylpiperidin-1-yl]sulfonyl-phenyl]ethanamide

ChemComp-HOH:
WATER

ChemComp-KVZ:
2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide

ChemComp-KVT:
~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / INHIBITOR / ATAD2 / BROMODOMAIN / EPIGENETICS / ATPase family AAA domain-containing protein 2

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