2JLE
Novel indazole nnrtis created using molecular template hybridization based on crystallographic overlays
Summary for 2JLE
| Entry DOI | 10.2210/pdb2jle/pdb |
| Descriptor | REVERSE TRANSCRIPTASE/RNASEH, 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile (3 entities in total) |
| Functional Keywords | dna-directed dna polymerase, endonuclease, metal-binding, phosphoprotein, nuclease, myristate, hydrolase, cytoplasm, magnesium, rna-directed dna polymerase, capsid protein, dna integration, aspartyl protease, multifunctional enzyme, ribosomal frameshifting, capsid maturation, dna recombination, viral nucleoprotein, nucleotidyltransferase, zinc-finger, rna-binding, transferase, lipoprotein, zinc, aids, nnrti, hiv-1, virion, nucleus, protease |
| Biological source | HUMAN IMMUNODEFICIENCY VIRUS 1 |
| Total number of polymer chains | 2 |
| Total formula weight | 130739.60 |
| Authors | Jones, L.H.,Allan, G.,Barba, O.,Burt, C.,Corbau, R.,Dupont, T.,Irving, S.,Mowbray, C.E.,Phillips, C.,Swain, N.A.,Webster, R.,Westby, M. (deposition date: 2008-09-08, release date: 2009-08-04, Last modification date: 2024-05-08) |
| Primary citation | Jones, L.H.,Allan, G.,Barba, O.,Burt, C.,Corbau, R.,Dupont, T.,Knochel, T.,Irving, S.,Middleton, D.S.,Mowbray, C.E.,Perros, M.,Ringrose, H.,Swain, N.A.,Webster, R.,Westby, M.,Phillips, C. Novel Indazole Non-Nucleoside Reverse Transcriptase Inhibitors Using Molecular Hybridization Based on Crystallographic Overlays. J.Med.Chem., 52:1219-, 2009 Cited by PubMed Abstract: A major problem associated with non-nucleoside reverse transcriptase inhibitors (NNRTIs) for the treatment of HIV is their lack of resilience to mutations in the reverse transcriptase (RT) enzyme. Using structural overlays of the known inhibitors efavirenz and capravirine complexed in RT as a starting point, and structure-based drug design techniques, we have created a novel series of indazole NNRTIs that possess excellent metabolic stability and mutant resilience. PubMed: 19175319DOI: 10.1021/JM801322H PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.9 Å) |
Structure validation
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