3i0r is a 2 chain structure with sequence from Hiv-1 m:b_hxb2r. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf.
Publication Abstract from PubMed
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.
Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.,Su DS, Lim JJ, Tinney E, Wan BL, Young MB, Anderson KD, Rudd D, Munshi V, Bahnck C, Felock PJ, Lu M, Lai MT, Touch S, Moyer G, Distefano DJ, Flynn JA, Liang Y, Sanchez R, Prasad S, Yan Y, Perlow-Poehnelt R, Torrent M, Miller M, Vacca JP, Williams TM, Anthony NJ Bioorg Med Chem Lett. 2009 Sep 1;19(17):5119-23. Epub 2009 Jul 10. PMID:19631528[1]
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
↑Su DS, Lim JJ, Tinney E, Wan BL, Young MB, Anderson KD, Rudd D, Munshi V, Bahnck C, Felock PJ, Lu M, Lai MT, Touch S, Moyer G, Distefano DJ, Flynn JA, Liang Y, Sanchez R, Prasad S, Yan Y, Perlow-Poehnelt R, Torrent M, Miller M, Vacca JP, Williams TM, Anthony NJ. Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants. Bioorg Med Chem Lett. 2009 Sep 1;19(17):5119-23. Epub 2009 Jul 10. PMID:19631528 doi:10.1016/j.bmcl.2009.07.031
