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Structure paper

TitleIdentification of a Novel Series of Bet Family Bromodomain Inhibitors: Binding Mode and Profile of I-Bet151 (Gsk1210151A).
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 22, Page 2968-, Year 2012
Publish dateFeb 26, 2012 (structure data deposition date)
AuthorsSeal, J. / Lamotte, Y. / Donche, F. / Bouillot, A. / Mirguet, O. / Gellibert, F. / Nicodeme, E. / Krysa, G. / Kirilovsky, J. / Beinke, S. ...Seal, J. / Lamotte, Y. / Donche, F. / Bouillot, A. / Mirguet, O. / Gellibert, F. / Nicodeme, E. / Krysa, G. / Kirilovsky, J. / Beinke, S. / Mccleary, S. / Rioja, I. / Bamborough, P. / Chung, C. / Gordon, L. / Lewis, T. / Walker, A.L. / Cutler, L. / Lugo, D. / Wilson, D.M. / Witherington, J. / Lee, K. / Prinjha, R.K.
External linksBioorg. Med. Chem. Lett. / PubMed:22437115
MethodsX-ray diffraction
Resolution1.6 - 1.82 Å
Structure data

PDB-4akn:
N-Terminal Bromodomain of Human BRD2 With tbutyl-phenyl-amino- dimethyl-oxazolyl-quinoline-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-4alg:
N-Terminal Bromodomain of Human BRD2 With IBET-151
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-S5B:
4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid

ChemComp-SO4:
SULFATE ION

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

ChemComp-HOH:
WATER

ChemComp-ACT:
ACETATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-1GH:
7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE

Source
  • homo sapiens (human)
KeywordsPROTEIN BINDING / INHIBITOR / HISTONE / EPIGENETIC READER / SIGNALING PROTEIN

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