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TitleDiving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 5391-5402, Year 2016
Publish dateJan 9, 2016 (structure data deposition date)
AuthorsCrawford, T.D. / Tsui, V. / Flynn, E.M. / Wang, S. / Taylor, A.M. / Cote, A. / Audia, J.E. / Beresini, M.H. / Burdick, D.J. / Cummings, R. ...Crawford, T.D. / Tsui, V. / Flynn, E.M. / Wang, S. / Taylor, A.M. / Cote, A. / Audia, J.E. / Beresini, M.H. / Burdick, D.J. / Cummings, R. / Dakin, L.A. / Duplessis, M. / Good, A.C. / Hewitt, M.C. / Huang, H.R. / Jayaram, H. / Kiefer, J.R. / Jiang, Y. / Murray, J. / Nasveschuk, C.G. / Pardo, E. / Poy, F. / Romero, F.A. / Tang, Y. / Wang, J. / Xu, Z. / Zawadzke, L.E. / Zhu, X. / Albrecht, B.K. / Magnuson, S.R. / Bellon, S. / Cochran, A.G.
External linksJ. Med. Chem. / PubMed:27219867
MethodsX-ray diffraction
Resolution1.0402 - 1.5 Å
Structure data

PDB-5i1q:
Second bromodomain of TAF1 bound to a pyrrolopyridone compound
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5i29:
TAF1(2) bound to a pyrrolopyridone compound
Method: X-RAY DIFFRACTION / Resolution: 1.21 Å

PDB-5i40:
BRD9 in complex with Cpd1 (6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one)
Method: X-RAY DIFFRACTION / Resolution: 1.0402 Å

PDB-5i7x:
BRD9 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide)
Method: X-RAY DIFFRACTION / Resolution: 1.1752 Å

PDB-5i7y:
BRD9 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide)
Method: X-RAY DIFFRACTION / Resolution: 1.4514 Å

PDB-5i80:
BRD4 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide)
Method: X-RAY DIFFRACTION / Resolution: 1.4501 Å

PDB-5i88:
BRD4 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide)
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-67C:
3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide

ChemComp-HOH:
WATER

ChemComp-67B:
N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide

ChemComp-CA:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-67N:
6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one

ChemComp-69G:
3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide

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

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsPROTEIN BINDING/INHIBITOR / TAF1(2) Second Bromodomain of TAF1 Small-molecule ligand bound / PROTEIN BINDING-INHIBITOR complex / TAF1(2) / second bromodomain of TAF1 / inhibitor-bound / RNA BINDING PROTEIN / Bromodomain Inhibitor Epigenetics Structure-based drug design / TRANSCRIPTION / BRD9 / bromodomain / epigenetics / structure-based design / BRD4 / Structure-based drug design

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