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TitleDesign and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 8202-8211, Year 2018
Publish dateApr 9, 2018 (structure data deposition date)
AuthorsKharenko, O.A. / Patel, R.G. / Brown, S.D. / Calosing, C. / White, A. / Lakshminarasimhan, D. / Suto, R.K. / Duffy, B.C. / Kitchen, D.B. / McLure, K.G. ...Kharenko, O.A. / Patel, R.G. / Brown, S.D. / Calosing, C. / White, A. / Lakshminarasimhan, D. / Suto, R.K. / Duffy, B.C. / Kitchen, D.B. / McLure, K.G. / Hansen, H.C. / van der Horst, E.H. / Young, P.R.
External linksJ. Med. Chem. / PubMed:30165024
MethodsX-ray diffraction
Resolution1.47 - 1.88 Å
Structure data

PDB-6czu:
BRD4(BD1) complexed with 3219
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-6czv:
BRD4(BD1) complexed with 2759
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

Chemicals

ChemComp-FP7:
5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

ChemComp-FOY:
1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION/INHIBITOR / Bromodomain / BRD4 / TRANSCRIPTION-INHIBITOR complex / BRD4(BD1)

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