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Structure paper

TitleChemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple).
Journal, issue, pagesACS Cent Sci, Vol. 4, Page 180-188, Year 2018
Publish dateApr 4, 2017 (structure data deposition date)
AuthorsBatiste, L. / Unzue, A. / Dolbois, A. / Hassler, F. / Wang, X. / Deerain, N. / Zhu, J. / Spiliotopoulos, D. / Nevado, C. / Caflisch, A.
External linksACS Cent Sci / PubMed:29532017
MethodsX-ray diffraction
Resolution1.5 - 1.95 Å
Structure data

PDB-5nlk:
Crystal structure of CREBBP bromodomain complexd with US13A
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5ovb:
Crystal structure of human BRD4(1) bromodomain in complex with DR46
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5owm:
Crystal structure of human BRD4(1) bromodomain in complex with UT48
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5oww:
Crystal structure of human BRD4(1) bromodomain in complex with UT22B
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-92E:
~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-AY2:
~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide

ChemComp-B0N:
[3-[(3-methylbenzotriazol-5-yl)methyl]phenyl]methanol

ChemComp-B0Q:
~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Inhibitor / Bromodomain / DNA BINDING PROTEIN / BRD4 bromodomain 1(BRP4(1))

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