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Title | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization. |
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Journal, issue, pages | Bioorg. Med. Chem., Vol. 20, Page 6770-6789, Year 2012 |
Publish date | May 25, 2012 (structure data deposition date) |
Authors | Davies, 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 links | Bioorg. Med. Chem. / PubMed:23018093 |
Methods | X-ray diffraction |
Resolution | 1.698 - 2.151 Å |
Structure data | PDB-4fcp: PDB-4fcq: PDB-4fcr: |
Chemicals | ChemComp-42C: ChemComp-HOH: ChemComp-2N6: ChemComp-0TM: |
Source |
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Keywords | CHAPERONE / 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 |