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Structure paper

TitleDual-activity PI3K-BRD4 inhibitor for the orthogonal inhibition of MYC to block tumor growth and metastasis.
Journal, issue, pagesProc. Natl. Acad. Sci. U.S.A., Vol. 114, Page E1072-E1080, Year 2017
Publish dateNov 30, 2016 (structure data deposition date)
AuthorsAndrews, F.H. / Singh, A.R. / Joshi, S. / Smith, C.A. / Morales, G.A. / Garlich, J.R. / Durden, D.L. / Kutateladze, T.G.
External linksProc. Natl. Acad. Sci. U.S.A. / PubMed:28137841
MethodsX-ray diffraction
Resolution1.798 - 3.3 Å
Structure data

PDB-5u28:
BRD4 first bromodomain (BD1) in complex with dual PI3 kinase inhibitor SF2523
Method: X-RAY DIFFRACTION / Resolution: 1.798 Å

PDB-5u2c:
BRD4 second bromodomain (BD2) in complex with dual PI3 kinase (PI3K) inhibitor SF2558HA
Method: X-RAY DIFFRACTION / Resolution: 3.3 Å

PDB-5u2e:
BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2535
Method: X-RAY DIFFRACTION / Resolution: 1.991 Å

PDB-5u2f:
BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2558HA
Method: X-RAY DIFFRACTION / Resolution: 2.525 Å

Chemicals

ChemComp-82V:
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER / Diethylene glycol

ChemComp-SCN:
THIOCYANATE ION / Thiocyanate

ChemComp-HOH:
WATER / Water

ChemComp-82Y:
N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide

ChemComp-837:
ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION REGULATOR/INHIBITOR / bromodomain / transcription / inhibitor / epigenetics / TRANSCRIPTION REGULATOR-INHIBITOR complex

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