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TitleChemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Journal, issue, pagesScience, Vol. 346, Page 638-641, Year 2014
Publish dateMay 19, 2014 (structure data deposition date)
AuthorsBaud, M.G. / Lin-Shiao, E. / Cardote, T. / Tallant, C. / Pschibul, A. / Chan, K.H. / Zengerle, M. / Garcia, J.R. / Kwan, T.T. / Ferguson, F.M. / Ciulli, A.
External linksScience / PubMed:25323695
MethodsX-ray diffraction
Resolution1.5 - 1.8 Å
Structure data

PDB-4qeu:
Crystal structure of BRD2(BD2) mutant in free form
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-4qev:
Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE)
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4qew:
Crystal structure of BRD2(BD2) mutant with ligand ET bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]BUTANOATE)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-31O:
methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

ChemComp-2PE:
NONAETHYLENE GLYCOL / precipitant*YM

ChemComp-NI:
NICKEL (II) ION

ChemComp-31P:
methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / Bromodomain-containing protein 2 / KIAA9001 / RING3 / Transcription regulation / transcription/transcription inhibitor / transcription-transcription inhibitor complex

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