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Structure paper

TitleEvaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 10, Page 1648-1654, Year 2019
Publish dateNov 2, 2019 (structure data deposition date)
AuthorsJohnson, J.A. / Nicolaou, C.A. / Kirberger, S.E. / Pandey, A.K. / Hu, H. / Pomerantz, W.C.K.
External linksAcs Med. Chem. Lett. / PubMed:31857841
MethodsX-ray diffraction
Resolution1.307 - 1.51 Å
Structure data

PDB-6uvj:
Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-6uvm:
Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-6uwx:
Cocrystal of BRD4(D1) with a ethyl carbamate thiazepane inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.307 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

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

ChemComp-QJ1:
methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate

ChemComp-HOH:
WATER

ChemComp-QJA:
1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one

ChemComp-QKD:
ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate

Source
  • homo sapiens (human)
KeywordsGENE REGULATION/INHIBITOR / BRD4(D1) / inhibitor / GENE REGULATION-INHIBITOR complex

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