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TitleExploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors.
Journal, issue, pagesBioorg. Med. Chem., Vol. 26, Page 25-36, Year 2018
Publish dateNov 3, 2015 (structure data deposition date)
AuthorsShadrick, W.R. / Slavish, P.J. / Chai, S.C. / Waddell, B. / Connelly, M. / Low, J.A. / Tallant, C. / Young, B.M. / Bharatham, N. / Knapp, S. ...Shadrick, W.R. / Slavish, P.J. / Chai, S.C. / Waddell, B. / Connelly, M. / Low, J.A. / Tallant, C. / Young, B.M. / Bharatham, N. / Knapp, S. / Boyd, V.A. / Morfouace, M. / Roussel, M.F. / Chen, T. / Lee, R.E. / Kiplin Guy, R. / Shelat, A.A. / Potter, P.M.
External linksBioorg. Med. Chem. / PubMed:29170024
MethodsX-ray diffraction
Resolution2.08 Å
Structure data

PDB-5ek9:
Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

Chemicals

ChemComp-5P4:
propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / chromatin and transcription regulator / acetylation / Structural Genomics / Structural Genomics Consortium / SGC

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