4YH3

Crystal structure of human BRD4(1) in complex with 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19a)

Summary for 4YH3

Related4YH4
DescriptorBromodomain-containing protein 4, 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one (3 entities in total)
Functional Keywordsbrd4(1), protein binding
Biological sourceHomo sapiens (Human)
Cellular locationNucleus O60885
Total number of polymer chains1
Total molecular weight15714.03
Authors
White, A.,Lakshminarasimhan, D.,Suto, R.K. (deposition date: 2015-02-26, release date: 2016-01-13, Last modification date: 2017-11-22)
Primary citation
Duffy, B.C.,Liu, S.,Martin, G.S.,Wang, R.,Hsia, M.M.,Zhao, H.,Guo, C.,Ellis, M.,Quinn, J.F.,Kharenko, O.A.,Norek, K.,Gesner, E.M.,Young, P.R.,McLure, K.G.,Wagner, G.S.,Lakshminarasimhan, D.,White, A.,Suto, R.K.,Hansen, H.C.,Kitchen, D.B.
Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design.
Bioorg.Med.Chem.Lett., 25:2818-2823, 2015
PubMed: 26022843 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2015.04.107
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.6 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.215201.7%0.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution