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

4KKO の概要

• エントリーDOI: 10.2210/pdb4kko/pdb
• 関連するPDBエントリー: 1S9E 2ZD1 4H4M 4H4O 4KO0
• 分子名称: 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)
• 機能のキーワード: polymerase, transferase, hydrolase/inhibitor, rnase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Human immunodeficiency virus type 1 (HIV-1); 詳細
• 細胞内の位置: 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
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 114471.24

構造登録者

Frey, K.M.,Anderson, K.S. (登録日: 2013-05-06, 公開日: 2013-08-14, 最終更新日: 2023-09-20)

主引用文献

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

実験手法

X-RAY DIFFRACTION (2.89 Å)