4KKO

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor

Summary for 4KKO

• Entry DOI: 10.2210/pdb4kko/pdb
• Related: 1S9E 2ZD1 4H4M 4H4O 4KO0
• Descriptor: HIV-1 reverse transcriptase, p66 subunit, HIV-1 reverse transcriptase, p51 subunit, 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile (3 entities in total)
• Functional Keywords: polymerase, transferase, hydrolase/inhibitor, rnase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Human immunodeficiency virus type 1 (HIV-1); More
• Cellular location: Gag-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 chains: 2
• Total formula weight: 114471.24

Authors

Frey, K.M.,Anderson, K.S. (deposition date: 2013-05-06, release date: 2013-08-14, Last modification date: 2023-09-20)

Primary citation

Bollini, M.,Frey, K.M.,Cisneros, J.A.,Spasov, K.A.,Das, K.,Bauman, J.D.,Arnold, E.,Anderson, K.S.,Jorgensen, W.L.
Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility.
Bioorg.Med.Chem.Lett., 23:5209-5212, 2013

PubMed Abstract: Non-nucleoside inhibitors of HIV-1 reverse transcriptase (HIV-RT) are reported that feature extension into the entrance channel near Glu138. Complexes of the parent anilinylpyrimidine 1 and the morpholinoethoxy analog 2j with HIV-RT have received crystallographic characterization confirming the designs. Measurement of aqueous solubilities of 2j, 2k, the parent triazene 2a, and other NNRTIs demonstrate profound benefits for addition of the morpholinyl substituent.

PubMed: 23899617
DOI: 10.1016/j.bmcl.2013.06.093

Experimental method

X-RAY DIFFRACTION (2.89 Å)