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Structure paper

TitleSynthesis, activity, and structural analysis of novel alpha-hydroxytropolone inhibitors of human immunodeficiency virus reverse transcriptase-associated ribonuclease H.
Journal, issue, pagesJ. Med. Chem., Vol. 54, Page 4462-4473, Year 2011
Publish dateFeb 2, 2011 (structure data deposition date)
AuthorsChung, S. / Himmel, D.M. / Jiang, J.K. / Wojtak, K. / Bauman, J.D. / Rausch, J.W. / Wilson, J.A. / Beutler, J.A. / Thomas, C.J. / Arnold, E. / Le Grice, S.F.
External linksJ. Med. Chem. / PubMed:21568335
MethodsX-ray diffraction
Resolution2.7 Å
Structure data

PDB-3qlh:
HIV-1 Reverse Transcriptase in Complex with Manicol at the RNase H Active Site and TMC278 (Rilpivirine) at the NNRTI Binding Pocket
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-MNK:
(2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one

ChemComp-T27:
4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile / medication, inhibitor*YM

ChemComp-MN:
Unknown entry

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

Source
  • human immunodeficiency virus type 1
KeywordsTRANSFERASE / HYDROLASE/INHIBITOR / RNase H Inhibitor / structure-based drug design / tropolone derivatives / divalent cation chelator / Non-nucleoside RT Inhibitor / HYDROLASE-INHIBITOR complex

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