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Structure paper

TitleFragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 3828-3850, Year 2017
Publish dateJan 3, 2017 (structure data deposition date)
AuthorsWang, L. / Pratt, J.K. / Soltwedel, T. / Sheppard, G.S. / Fidanze, S.D. / Liu, D. / Hasvold, L.A. / Mantei, R.A. / Holms, J.H. / McClellan, W.J. ...Wang, L. / Pratt, J.K. / Soltwedel, T. / Sheppard, G.S. / Fidanze, S.D. / Liu, D. / Hasvold, L.A. / Mantei, R.A. / Holms, J.H. / McClellan, W.J. / Wendt, M.D. / Wada, C. / Frey, R. / Hansen, T.M. / Hubbard, R. / Park, C.H. / Li, L. / Magoc, T.J. / Albert, D.H. / Lin, X. / Warder, S.E. / Kovar, P. / Huang, X. / Wilcox, D. / Wang, R. / Rajaraman, G. / Petros, A.M. / Hutchins, C.W. / Panchal, S.C. / Sun, C. / Elmore, S.W. / Shen, Y. / Kati, W.M. / McDaniel, K.F.
External linksJ. Med. Chem. / PubMed:28368119
MethodsX-ray diffraction
Resolution1.35 - 2.41 Å
Structure data

PDB-5ueu:
BRD4_BD2_A-1107604
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

PDB-5uew:
BRD2 Bromodomain2 with A-1360579
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-5uex:
BRD4_BD2_A-1497627
Method: X-RAY DIFFRACTION / Resolution: 2.29 Å

PDB-5uey:
BRD4_BD2_A-1412838
Method: X-RAY DIFFRACTION / Resolution: 2.41 Å

PDB-5uez:
BRD4_BD2_A-1342843
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-5uf0:
BRD4_BD2-A-35165
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

Chemicals

ChemComp-0S6:
methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate

ChemComp-HOH:
WATER

ChemComp-87D:
N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide

ChemComp-89D:
17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one

ChemComp-88M:
5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one

ChemComp-89G:
5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one

ChemComp-89J:
2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN/INHIBITOR / SIGNALING PROTEIN-INHIBITOR complex / Helix bundle

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