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TitleDiscovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 27, Page 2038-2046, Year 2017
Publish dateFeb 1, 2017 (structure data deposition date)
AuthorsSchreier, J.D. / Embrey, M.W. / Raheem, I.T. / Barbe, G. / Campeau, L.C. / Dubost, D. / McCabe Dunn, J. / Grobler, J. / Hartingh, T.J. / Hazuda, D.J. ...Schreier, J.D. / Embrey, M.W. / Raheem, I.T. / Barbe, G. / Campeau, L.C. / Dubost, D. / McCabe Dunn, J. / Grobler, J. / Hartingh, T.J. / Hazuda, D.J. / Klein, D. / Miller, M.D. / Moore, K.P. / Nguyen, N. / Pajkovic, N. / Powell, D.A. / Rada, V. / Sanders, J.M. / Sisko, J. / Steele, T.G. / Wai, J. / Walji, A. / Xu, M. / Coleman, P.J.
External linksBioorg. Med. Chem. Lett. / PubMed:28285916
MethodsX-ray diffraction
Resolution2.61 - 2.85 Å
Structure data

PDB-5uop:
CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 18)
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

PDB-5uoq:
CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 31)
Method: X-RAY DIFFRACTION / Resolution: 2.61 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-MG:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-8G4:
(1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione

ChemComp-HOH:
WATER

ChemComp-8G1:
(3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile

Source
  • human spumaretrovirus
KeywordsTRANSFERASE/DNA/INHIBITOR / DNA INTEGRATION / VIRAL PROTEIN / RECOMBINATION-INHIBITOR-DNA COMPLEX / TRANSFERASE-DNA-INHIBITOR COMPLEX / TRANSFERASE-DNA COMPLEX

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