4WE1

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600)

4WE1 の概要

• エントリーDOI: 10.2210/pdb4we1/pdb
• 関連するPDBエントリー: 4H4M 4H4O 4MFB
• 分子名称: Gag-Pol polyprotein, 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, ... (6 entities in total)
• 機能のキーワード: polymerase, transferase, hydrolase, rnaseh, rnase
• 由来する生物種: Human immunodeficiency virus type 1 group M subtype B (HIV-1); 詳細
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 114860.99

構造登録者

Frey, K.M.,Anderson, K.S. (登録日: 2014-09-09, 公開日: 2014-12-03, 最終更新日: 2023-09-27)

主引用文献

Lee, W.G.,Frey, K.M.,Gallardo-Macias, R.,Spasov, K.A.,Bollini, M.,Anderson, K.S.,Jorgensen, W.L.
Picomolar Inhibitors of HIV-1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl Ethers.
Acs Med.Chem.Lett., 5:1259-1262, 2014

PubMed Abstract: Catechol diethers that incorporate a 6-cyano-1-naphthyl substituent have been explored as non-nucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs). Promising compounds are reported that show midpicomolar activity against the wild-type virus and sub-20 nM activity against viral variants bearing Tyr181Cys and Lys103Asn mutations in HIV-RT. An X-ray crystal structure at 2.49 Å resolution is also reported for the key compound 6e with HIV-RT.

PubMed: 25408842
DOI: 10.1021/ml5003713

実験手法

X-RAY DIFFRACTION (2.491 Å)