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Structure paper

TitleExtension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 23, Page 5209-5212, Year 2013
Publish dateMay 6, 2013 (structure data deposition date)
AuthorsBollini, M. / Frey, K.M. / Cisneros, J.A. / Spasov, K.A. / Das, K. / Bauman, J.D. / Arnold, E. / Anderson, K.S. / Jorgensen, W.L.
External linksBioorg. Med. Chem. Lett. / PubMed:23899617
MethodsX-ray diffraction
Resolution1.95 - 2.89 Å
Structure data

PDB-4kko:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.89 Å

PDB-4ko0:
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH an anilinylpyrimidine derivative (JLJ-135)
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-1RE:
4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile

ChemComp-JLJ:
4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

Source
  • human immunodeficiency virus type 1
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Polymerase / Transferase / Hydrolase/inhibitor / Rnase / HYDROLASE-HYDROLASE INHIBITOR complex / P51/P66 / HETERO DIMER / NNRTI / NONNUCLEOSIDE INHIBITOR / AIDS / HIV / DNA RECOMBINATION / RNA-DIRECTED DNA POLYMERASE / DNA POLYMERASE / ENDONUCLEASE / HYDROLASE / MULTIFUNCTIONAL ENZYME / HYDROLASE-INHIBITOR COMPLEX

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