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TitleTargeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Journal, issue, pagesBioorg. Med. Chem., Vol. 20, Page 6770-6789, Year 2012
Publish dateMay 25, 2012 (structure data deposition date)
AuthorsDavies, N.G. / Browne, H. / Davis, B. / Drysdale, M.J. / Foloppe, N. / Geoffrey, S. / Gibbons, B. / Hart, T. / Hubbard, R. / Jensen, M.R. ...Davies, N.G. / Browne, H. / Davis, B. / Drysdale, M.J. / Foloppe, N. / Geoffrey, S. / Gibbons, B. / Hart, T. / Hubbard, R. / Jensen, M.R. / Mansell, H. / Massey, A. / Matassova, N. / Moore, J.D. / Murray, J. / Pratt, R. / Ray, S. / Robertson, A. / Roughley, S.D. / Schoepfer, J. / Scriven, K. / Simmonite, H. / Stokes, S. / Surgenor, A. / Webb, P. / Wood, M. / Wright, L. / Brough, P.
External linksBioorg. Med. Chem. / PubMed:23018093
MethodsX-ray diffraction
Resolution1.698 - 2.151 Å
Structure data

PDB-4fcp:
Targetting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo [2,3-d] pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-4fcq:
Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization
Method: X-RAY DIFFRACTION / Resolution: 2.151 Å

PDB-4fcr:
Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization
Method: X-RAY DIFFRACTION / Resolution: 1.698 Å

Chemicals

ChemComp-42C:
N,N-dimethyl-7H-purin-6-amine

ChemComp-HOH:
WATER

ChemComp-2N6:
4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChemComp-0TM:
2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide

Source
  • homo sapiens (human)
KeywordsCHAPERONE / Hsp90 / Heat Shock Protein / ATPase / Structure-based ligand design / fragment structural studies / Fragments / Structure-based design. / CHAPERONE/CHAPERONE INHIBITOR / Structure-based design / CHAPERONE-CHAPERONE INHIBITOR complex

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