2JLE

Novel indazole nnrtis created using molecular template hybridization based on crystallographic overlays

2JLE の概要

• エントリーDOI: 10.2210/pdb2jle/pdb
• 分子名称: REVERSE TRANSCRIPTASE/RNASEH, 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile (3 entities in total)
• 機能のキーワード: 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
• 由来する生物種: HUMAN IMMUNODEFICIENCY VIRUS 1
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 130739.60

構造登録者

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. (登録日: 2008-09-08, 公開日: 2009-08-04, 最終更新日: 2024-05-08)

主引用文献

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

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: 19175319
DOI: 10.1021/JM801322H

実験手法

X-RAY DIFFRACTION (2.9 Å)