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

Summary for 4FCQ

• Entry DOI: 10.2210/pdb4fcq/pdb
• Related: 4FCP 4FCR
• Descriptor: Heat shock protein HSP 90-alpha, 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (3 entities in total)
• Functional Keywords: heat shock protein, hsp90, atpase, fragments, structure-based design., chaperone
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: P07900
• Total number of polymer chains: 1
• Total formula weight: 26896.15

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; PubMed: 23018093; DOI: 10.1016/j.bmc.2012.08.050

Experimental method

X-RAY DIFFRACTION (2.151 Å)