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TitleCrystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 134, Page 19501-19503, Year 2012
Publish dateSep 17, 2012 (structure data deposition date)
AuthorsFrey, K.M. / Bollini, M. / Mislak, A.C. / Cisneros, J.A. / Gallardo-Macias, R. / Jorgensen, W.L. / Anderson, K.S.
External linksJ. Am. Chem. Soc. / PubMed:23163887
MethodsX-ray diffraction
Resolution2.85 - 2.9 Å
Structure data

PDB-4h4m:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

PDB-4h4o:
Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with (E)-3-(3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)- 4-fluorophenoxy)-5-fluorophenyl)acrylonitrile (JLJ506), A Non-nucleoside inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

ChemComp-494:
(2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-506:
(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile

Source
  • human immunodeficiency virus type 1
  • human immunodeficiency virus type 1 bh10
KeywordsHydrolase/Hydrolase inhibitor / Polymerase / Transferase / Hydrolase/inhibitor / Hydrolase-Hydrolase inhibitor complex / Rnase

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