3I0R

crystal structure of HIV reverse transcriptase in complex with inhibitor 3

3I0R の概要

• エントリーDOI: 10.2210/pdb3i0r/pdb
• 関連するPDBエントリー: 3I0S
• 分子名称: Reverse transcriptase/ribonuclease H, p51 RT, S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate (3 entities in total)
• 機能のキーワード: hiv-1 reverse transcriptase, non-nucleoside inhibition, nucleotidyltrasferase, aids, aspartyl protease, capsid maturation, capsid protein, cell membrane, cytoplasm, dna integration, dna recombination, dna-directed dna polymerase, endonuclease, host-virus interaction, hydrolase, lipoprotein, magnesium, membrane, metal-binding, multifunctional enzyme, myristate, nuclease, nucleotidyltransferase, nucleus, phosphoprotein, protease, ribosomal frameshifting, rna-binding, rna-directed dna polymerase, transferase, viral nucleoprotein, virion, zinc, zinc-finger
• 由来する生物種: HIV-1 M:B_HXB2R (HIV-1); 詳細
• 細胞内の位置: Matrix protein p17: Virion (Potential). Capsid protein p24: Virion (Potential). Nucleocapsid protein p7: Virion (Potential). Reverse transcriptase/ribonuclease H: Virion (Potential). Integrase: Virion (Potential): P04585 P04585
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 117080.70

構造登録者

Yan, Y.,Prasad, S. (登録日: 2009-06-25, 公開日: 2009-08-25, 最終更新日: 2023-09-06)

主引用文献

Su, D.S.,Lim, J.J.,Tinney, E.,Wan, B.L.,Young, M.B.,Anderson, K.D.,Rudd, D.,Munshi, V.,Bahnck, C.,Felock, P.J.,Lu, M.,Lai, M.T.,Touch, S.,Moyer, G.,Distefano, D.J.,Flynn, J.A.,Liang, Y.,Sanchez, R.,Prasad, S.,Yan, Y.,Perlow-Poehnelt, R.,Torrent, M.,Miller, M.,Vacca, J.P.,Williams, T.M.,Anthony, N.J.
Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.
Bioorg.Med.Chem.Lett., 19:5119-5123, 2009

PubMed Abstract: Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are key elements of multidrug regimens, called HAART (Highly Active Antiretroviral Therapy), that are used to treat HIV-1 infections. Elucidation of the structure-activity relationships of the thiocarbamate moiety of the previous published lead compound 2 provided a series of novel tetrahydroquinoline derivatives as potent inhibitors of HIV-1 RT with nanomolar intrinsic activity on the WT and key mutant enzymes and potent antiviral activity in infected cells. The SAR optimization, mutation profiles, preparation of compounds, and pharmacokinetic profile of compounds are described.

PubMed: 19631528
DOI: 10.1016/j.bmcl.2009.07.031

実験手法

X-RAY DIFFRACTION (2.98 Å)