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Structure paper

TitleCharacterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Journal, issue, pagesInt. J. Cancer, Vol. 147, Page 2847-2861, Year 2020
Publish dateApr 17, 2020 (structure data deposition date)
AuthorsZhang, X. / Zegar, T. / Weiser, T. / Hamdan, F.H. / Berger, B.T. / Lucas, R. / Balourdas, D.I. / Ladigan, S. / Cheung, P.F. / Liffers, S.T. ...Zhang, X. / Zegar, T. / Weiser, T. / Hamdan, F.H. / Berger, B.T. / Lucas, R. / Balourdas, D.I. / Ladigan, S. / Cheung, P.F. / Liffers, S.T. / Trajkovic-Arsic, M. / Scheffler, B. / Joerger, A.C. / Hahn, S.A. / Johnsen, S.A. / Knapp, S. / Siveke, J.T.
External linksInt. J. Cancer / PubMed:32599645
MethodsX-ray diffraction
Resolution1.05 - 1.25 Å
Structure data

PDB-6yqn:
Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW9
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-6yqo:
Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW12
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-6yqp:
Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW22
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-P8T:
~{N}-(2-aminophenyl)-4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]t

ChemComp-HOH:
WATER

ChemComp-P8Q:
(S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-N8-hydroxyoctanediamide

ChemComp-P8N:
(~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6

Source
  • homo sapiens (human)
KeywordsGENE REGULATION / bromodomain / BRD4(BD1) / dual bromodomain HDAC inhibitor / structural genomics consortium / SGC

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