Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with (E)-3-(3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)- 4-fluorophenoxy)-5-fluorophenyl)acrylonitrile (JLJ506), A Non-nucleoside inhibitor

Summary for 4H4O

Related4H4M 2ZD1 1S9E 2BE2
DescriptorReverse transcriptase/ribonuclease H, Exoribonuclease H, p66 RT, Reverse transcriptase/ribonuclease H, Exoribonuclease H, p51 RT, (2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile, ... (4 entities in total)
Functional Keywordspolymerase, transferase, hydrolase/inhibitor, rnase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHuman immunodeficiency virus type 1 BH10 (HIV-1)
Cellular locationGag-Pol polyprotein: Host cell membrane; Lipid-anchor. Matrix protein p17: Virion membrane; Lipid- anchor . Capsid protein p24: Virion . Nucleocapsid protein p7: Virion . Reverse transcriptase/ribonuclease H: Virion . Integrase: Virion  P03366 P03366
Total number of polymer chains2
Total molecular weight114440.08
Frey, K.M.,Anderson, K.S. (deposition date: 2012-09-17, release date: 2012-12-05, Last modification date: 2017-11-15)
Primary citation
Frey, K.M.,Bollini, M.,Mislak, A.C.,Cisneros, J.A.,Gallardo-Macias, R.,Jorgensen, W.L.,Anderson, K.S.
Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design.
J.Am.Chem.Soc., 134:19501-19503, 2012
PubMed: 23163887 (PDB entries with the same primary citation)
DOI: 10.1021/ja3092642
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.26660.6%1.6%16.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution