4O4G

Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ527), a non-nucleoside inhibitor

4O4G の概要

• エントリーDOI: 10.2210/pdb4o4g/pdb
• 関連するPDBエントリー: 1S9E 2ZD1 3M8P 4KKO 4O44
• 分子名称: HIV-1 reverse transcriptase, p66 subunit, HIV-1 reverse transcriptase, p51 subunit, 4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile, ... (4 entities in total)
• 機能のキーワード: polymerase, rnase, reverse transcription, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Human immunodeficiency virus type 1 BH10 (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: 114359.11

構造登録者

Mislak, A.C.,Frey, K.M. (登録日: 2013-12-18, 公開日: 2014-11-05, 最終更新日: 2023-09-20)

主引用文献

Mislak, A.C.,Frey, K.M.,Bollini, M.,Jorgensen, W.L.,Anderson, K.S.
A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase.
Biochim.Biophys.Acta, 1840:2203-2211, 2014

PubMed Abstract: Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are vital in treating HIV-1 infection by inhibiting reverse transcriptase (RT). Drug toxicity and resistance drive the need for effective new inhibitors with improved physiochemical properties and potent antiviral activity. Computer-aided and structure-based drug design have guided the addition of solubilizing substituents to the diaryltriazine scaffold. These derivatives have markedly improved solubility and maintain low nanomolar antiviral activity against RT. The molecular and structural basis of inhibition for this series was determined to facilitate future inhibitor development with improved pharmacological profiles.

PubMed: 24726448
DOI: 10.1016/j.bbagen.2014.04.001

実験手法

X-RAY DIFFRACTION (2.712 Å)