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

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
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

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.21520 1.7% 0.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-10-14