N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(4-(4-fluorophenyl)-1H-imidazol-5-yl)-1-methylpyridin-2(1H)-one

This is a large structure.

Summary for 6TQ2

DescriptorBromodomain-containing protein 2, SULFATE ION, 5-[5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-1-methyl-pyridin-2-one, ... (5 entities in total)
Functional Keywordsinhibitor, histone, epigenetic reader, bromodomain, brd4, bromodomain containing protein 4, antagonist, transcription
Biological sourceHomo sapiens (Human)
Total number of polymer chains3
Total molecular weight55373.92
Chung, C. (deposition date: 2019-12-15, release date: 2020-02-19)
Primary citation
Wellaway, C.R.,Amans, D.,Bamborough, P.,Barnett, H.,Bit, R.A.,Brown, J.A.,Carlson, N.R.,Chung, C.W.,Cooper, A.W.J.,Craggs, P.D.,Davis, R.P.,Dean, T.W.,Evans, J.P.,Gordon, L.,Harada, I.L.,Hirst, D.J.,Humphreys, P.G.,Jones, K.L.,Lewis, A.J.,Lindon, M.J.,Lugo, D.,Mahmood, M.,McCleary, S.,Medeiros, P.,Mitchell, D.J.,O'Sullivan, M.,Le Gall, A.,Patel, V.K.,Patten, C.,Poole, D.L.,Shah, R.R.,Smith, J.E.,Stafford, K.A.J.,Thomas, P.J.,Vimal, M.,Wall, I.D.,Watson, R.J.,Wellaway, N.,Yao, G.,Prinjha, R.K.
Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63:714-746, 2020
PubMed: 31904959 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.9b01670
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.26630 1.0% 12.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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