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Structure paper

TitleOptimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 3217-3227, Year 2013
Publish dateJan 31, 2013 (structure data deposition date)
AuthorsHewings, D.S. / Fedorov, O. / Filippakopoulos, P. / Martin, S. / Picaud, S. / Tumber, A. / Wells, C. / Olcina, M.M. / Freeman, K. / Gill, A. ...Hewings, D.S. / Fedorov, O. / Filippakopoulos, P. / Martin, S. / Picaud, S. / Tumber, A. / Wells, C. / Olcina, M.M. / Freeman, K. / Gill, A. / Ritchie, A.J. / Sheppard, D.W. / Russell, A.J. / Hammond, E.M. / Knapp, S. / Brennan, P.E. / Conway, S.J.
External linksJ. Med. Chem. / PubMed:23517011
MethodsX-ray diffraction
Resolution1.72 - 1.84 Å
Structure data

PDB-4j0r:
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-4j0s:
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-1H2:
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol

ChemComp-IOD:
IODIDE ION

ChemComp-HOH:
WATER

ChemComp-1H3:
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / BRD4 / Bromodomain containing protein 4 / CAP / HUNK1 / MCAP / Mitotic chromosome associated protein / Isoxazole / Structural Genomics Consortium / SGC

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