3DI6
HIV-1 RT with pyridazinone non-nucleoside inhibitor
Summary for 3DI6
| Entry DOI | 10.2210/pdb3di6/pdb |
| Descriptor | Reverse transcriptase/ribonuclease H, p51 RT, 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one, ... (4 entities in total) |
| Functional Keywords | hiv, rt, reverse transcriptase, transferase rna-directed dna polymerase, nucleotidyltransferase, aids, cytoplasm, hydrolase, transferase, viral nucleoprotein |
| Biological source | Human immunodeficiency virus type 1 (HXB2 isolate) (HIV-1) More |
| Cellular location | 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 |
| Total number of polymer chains | 2 |
| Total formula weight | 116439.91 |
| Authors | Harris, S.F.,Villasenor, A.,Dunten, P. (deposition date: 2008-06-19, release date: 2008-08-19, Last modification date: 2024-02-21) |
| Primary citation | Sweeney, Z.K.,Dunn, J.P.,Li, Y.,Heilek, G.,Dunten, P.,Elworthy, T.R.,Han, X.,Harris, S.F.,Hirschfeld, D.R.,Hogg, J.H.,Huber, W.,Kaiser, A.C.,Kertesz, D.J.,Kim, W.,Mirzadegan, T.,Roepel, M.G.,Saito, Y.D.,Silva, T.M.,Swallow, S.,Tracy, J.L.,Villasenor, A.,Vora, H.,Zhou, A.S.,Klumpp, K. Discovery and optimization of pyridazinone non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 18:4352-4354, 2008 Cited by PubMed Abstract: A series of benzyl pyridazinones were evaluated as HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs). Several members of this series showed good activity against the wild-type virus and NNRTI-resistant viruses. The binding of inhibitor 5a to HIV-RT was analyzed by surface plasmon resonance spectroscopy. Pharmacokinetic studies of 5a in rat and dog demonstrated that this compound has good oral bioavailability in animal species. The crystal structure of a complex between HIV-RT and inhibitor 4c is also described. PubMed: 18632268DOI: 10.1016/j.bmcl.2008.06.072 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.65 Å) |
Structure validation
Download full validation report
