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Structure paper

TitleDihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone.
Journal, issue, pagesJ. Med. Chem., Vol. 53, Page 499-503, Year 2010
Publish dateOct 15, 2009 (structure data deposition date)
AuthorsKung, P.P. / Huang, B. / Zhang, G. / Zhou, J.Z. / Wang, J. / Digits, J.A. / Skaptason, J. / Yamazaki, S. / Neul, D. / Zientek, M. ...Kung, P.P. / Huang, B. / Zhang, G. / Zhou, J.Z. / Wang, J. / Digits, J.A. / Skaptason, J. / Yamazaki, S. / Neul, D. / Zientek, M. / Elleraas, J. / Mehta, P. / Yin, M.J. / Hickey, M.J. / Gajiwala, K.S. / Rodgers, C. / Davies, J.F. / Gehring, M.R.
External linksJ. Med. Chem. / PubMed:19908836
MethodsX-ray diffraction
Resolution1.95 - 2.4 Å
Structure data

PDB-3k97:
HSP90 N-terminal domain in complex with 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3k98:
HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3k99:
HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-4CD:
4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol

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

ChemComp-HOH:
WATER

ChemComp-1RC:
(1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide

ChemComp-PO4:
PHOSPHATE ION

ChemComp-PFT:
4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol

Source
  • homo sapiens (human)
KeywordsCHAPERONE / HSP90 / ATP binding domain / N-terminal domain / inhibition / Acetylation / Alternative splicing / ATP-binding / Cytoplasm / Nucleotide-binding / Phosphoprotein / Stress response

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