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Structure paper

TitleFragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 587-, Year 2012
Publish dateNov 26, 2011 (structure data deposition date)
AuthorsBamborough, P. / Diallo, H. / Goodacre, J.D. / Gordon, L. / Lewis, A. / Seal, J.T. / Wilson, D.M. / Woodrow, M.D. / Chung, C.W.
External linksJ. Med. Chem. / PubMed:22136469
MethodsX-ray diffraction
Resolution1.78 - 2.06 Å
Structure data

PDB-4a9m:
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopentyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2.06 Å

PDB-4a9n:
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-4a9o:
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ethyl-3-methyl-4-phenyl-1, 2-oxazole
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-4alh:
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3,5 dimethyl-4-phenyl-1,2- oxazole
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

Chemicals

ChemComp-P9M:
N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-A9N:
N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-BENZENESULFONAMIDE

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

ChemComp-A9O:
5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE

ChemComp-A9P:
3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / INHIBITOR / HISTONE / EPIGENETIC READER / SIGNALING PROTEIN/INHIBITOR / SIGNALING PROTEIN-INHIBITOR COMPLEX

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