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TitleDiscovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 8073-8088, Year 2013
Publish dateAug 27, 2013 (structure data deposition date)
AuthorsVidler, L.R. / Filippakopoulos, P. / Fedorov, O. / Picaud, S. / Martin, S. / Tomsett, M. / Woodward, H. / Brown, N. / Knapp, S. / Hoelder, S.
External linksJ. Med. Chem. / PubMed:24090311
MethodsX-ray diffraction
Resolution1.72 - 1.85 Å
Structure data

PDB-4men:
Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-4meo:
Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-methyl-quinoline ligand
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-4mep:
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3-chloro-pyridone ligand
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-4meq:
Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-25K:
N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

ChemComp-HOH:
WATER

ChemComp-25V:
N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide

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

ChemComp-24Y:
3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

ChemComp-25O:
5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION/TRANSCRIPTION inhibitor / BRD4 / CAP / HUNK1 / MCAP / Mitotic chromosome associated protein / BRD / Small molecule inhibitor / Structural Genomics COnsortium / SGC / TRANSCRIPTION-TRANSCRIPTION inhibitor complex

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