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Structure paper

TitleStructure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase.
Journal, issue, pagesChem. Biol. Drug Des., Vol. 83, Page 541-549, Year 2014
Publish dateJul 22, 2013 (structure data deposition date)
AuthorsFrey, K.M. / Gray, W.T. / Spasov, K.A. / Bollini, M. / Gallardo-Macias, R. / Jorgensen, W.L. / Anderson, K.S.
External linksChem. Biol. Drug Des. / PubMed:24289305
MethodsX-ray diffraction
Resolution2.69 - 3.1 Å
Structure data

PDB-4lsl:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ476), a non-nucleoside inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.69 Å

PDB-4lsn:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ518), a non-nucleoside inhibitor
Method: X-RAY DIFFRACTION / Resolution: 3.1 Å

Chemicals

ChemComp-1YQ:
(2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile

ChemComp-HOH:
WATER

ChemComp-1YR:
(2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile

Source
  • human immunodeficiency virus type 1
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Polymerase / Transferase / Hydrolase / RnaseH / HYDROLASE-HYDROLASE INHIBITOR complex

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