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TitleNew Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 1492-1500, Year 2016
Publish dateAug 26, 2015 (structure data deposition date)
AuthorsBaud, M.G. / Lin-Shiao, E. / Zengerle, M. / Tallant, C. / Ciulli, A.
External linksJ. Med. Chem. / PubMed:26367539
MethodsX-ray diffraction
Resolution1.4 - 1.5 Å
Structure data

PDB-5dfb:
Crystal structure of BRD2(BD2) mutant W370F in the free form
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-5dfc:
Crystal structure of BRD2(BD2) W370F mutant with ligand I-BET 762 bound
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5dfd:
Crystal structure of BRD2(BD2) W370F mutant with ligand 28 bound
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-NI:
NICKEL (II) ION

ChemComp-2PE:
NONAETHYLENE GLYCOL / precipitant*YM

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-EAM:
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

ChemComp-59E:
methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / Transcription factors / BET bromodomains / protein mutation engineering / molecular probes

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