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Structure paper

TitleActivities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Journal, issue, pagesAcs Chem. Biol., Vol. 8, Page 209-, Year 2013
Publish dateOct 8, 2012 (structure data deposition date)
AuthorsMetifiot, M. / Maddali, K. / Johnson, B.C. / Hare, S. / Smith, S.J. / Zhao, X.Z. / Marchand, C. / Burke, T.R. / Hughes, S.H. / Cherepanov, P. / Pommier, Y.
External linksAcs Chem. Biol. / PubMed:23075516
MethodsX-ray diffraction
Resolution2.38 - 2.85 Å
Structure data

PDB-4bdy:
PFV intasome with inhibitor XZ-89
Method: X-RAY DIFFRACTION / Resolution: 2.52 Å

PDB-4bdz:
PFV intasome with inhibitor XZ-90
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

PDB-4be0:
PFV intasome with inhibitor XZ-115
Method: X-RAY DIFFRACTION / Resolution: 2.68 Å

PDB-4be1:
PFV intasome with inhibitor XZ-116
Method: X-RAY DIFFRACTION / Resolution: 2.71 Å

PDB-4be2:
PFV intasome with inhibitor XZ-259
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-MG:
Unknown entry

ChemComp-CIJ:
2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione

ChemComp-HOH:
WATER

ChemComp-19C:
2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxidanyl)isoindol-1-one

ChemComp-BF3:
2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione

ChemComp-NH4:
AMMONIUM ION

ChemComp-CI4:
2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol-1-one

ChemComp-XZ2:
2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide

Source
  • human spumaretrovirus
KeywordsTRANSFERASE/DNA / TRANSFERASE-DNA COMPLEX / PROTEIN-DNA COMPLEX / DNA INTEGRATION / ENDONUCLEASE / METAL-BINDING / MULTIFUNCTIONAL ENZYME / NUCLEASE / NUCLEOTIDYLTRANSFERASE / TRANSFERASE / VIRAL NUCLEOPROTEIN / VIRION / DNA-BINDING / ZINC BINDING / HHCC MOTIF / RECOMBINATION / INHIBITOR / RECOMBINATION-INHIBITOR-DNA COMPLEX / NUCLEUS / VIRAL PROTEIN

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