Brand  (β version)

color scheme of protein:


interaction residue:


Code Name Link
0TM 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7h-pyrrolo[2,3-D]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
Code : 4FCR   PDBj   RCSB PDB   PDBe
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
Release Data : 2012-10-24
Compound :
mol_id molecule chains synonym
1 Heat shock protein HSP 90-alpha A Heat shock 86 kDa, HSP 86, HSP86, Renal carcinoma antigen NY-REN-38
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:469008)
gene: HSP90AA1, HSP90A, HSPC1, HSPCA
expression_system_strain: Bl21(DE3)
expression_system_vector_type: plasmid
expression_system_plasmid: PET19
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.
Keywords : Heat Shock Protein, Hsp90, ATPase, Fragments, Structure-based design, CHAPERONE-CHAPERONE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 1.698 Å )
Citation :

Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.

Davies, N.G.,Browne, H.,Davis, B.  et al.
(2012)  Bioorg.Med.Chem.  20 : 6770 - 6789

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

Chain : A
UniProt : P07900 (HS90A_HUMAN)
Reaction : -