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
Summary for 4FCR
Entry DOI | 10.2210/pdb4fcr/pdb |
Related | 4FCP 4FCQ |
Descriptor | Heat shock protein HSP 90-alpha, 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide (3 entities in total) |
Functional Keywords | heat shock protein, hsp90, atpase, fragments, structure-based design, chaperone-chaperone inhibitor complex, chaperone/chaperone inhibitor |
Biological source | Homo sapiens (human) |
Cellular location | Cytoplasm: P07900 |
Total number of polymer chains | 1 |
Total formula weight | 27033.67 |
Authors | Davies, N.G.,Browne, H.,Davis, B.,Foloppe, N.,Geoffrey, S.,Gibbons, B.,Hart, T.,Drysdale, M.J.,Mansell, H.,Massey, A.,Matassova, N.,Moore, J.D.,Murray, J.,Pratt, R.,Ray, S.,Roughley, S.D.,Jensen, M.R.,Schoepfer, J.,Scriven, K.,Simmonite, H.,Stokes, S.,Surgenor, A.,Webb, P.,Wright, L.,Brough, P. (deposition date: 2012-05-25, release date: 2012-10-24, Last modification date: 2023-09-13) |
Primary citation | 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. Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization. Bioorg.Med.Chem., 20:6770-6789, 2012 Cited by PubMed: 23018093DOI: 10.1016/j.bmc.2012.08.050 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.698 Å) |
Structure validation
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