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NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR CHAPERONE HSP90 DISCOVERED THROUGH STRUCTURE-BASED DESIGN
2BSM
Primary Citation
 
 
  •   Related Citations in PDB Entry (REMARK 1) Hide
     
  •   Molecular Description Hide
    Classification: Chaperone
    Structure Weight: 26858.62
    Molecule: HEAT SHOCK PROTEIN HSP90-ALPHA
    Polymer: 1 Type: protein Length: 235
    Chains: A
    Fragment: N-TERMINAL DOMAIN, RESIDUES 1-235
    Organism Homo sapiens
    Gene Names HSP90AA1 HSP90A HSPC1 HSPCA
    UniProtKB:   Protein Feature View | Search PDB | P07900  
     
  •   Source Hide
    Polymer: 1
    Scientific Name: Homo sapiens   Taxonomy   Common Name: Human Expression System: Escherichia coli  
     
  •   Related PDB Entries Hide
    Identifier Details
    1BYQ  HSP90 N-TERMINAL DOMAIN BOUND TO ADP-MG 
    1OSF  HUMAN HSP90 IN COMPLEX WITH 17-DESMETHOXY- 17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN 
    1UY6  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3,4, 5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE 
    1UY7  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(4- METHOXY-BENZYL)-9H-PURIN-6-YLAMINE 
    1UY8  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3- TRIMETHOXY-BENZYL)-9H-PURIN-6YLAMINE 
    1UY9  HUMAN HSP90-ALPHA WITH 8-BENZO[1,3] DIOXOL-,5-YLMETHYL-9-BUTYL-9H-PURIN-6- YLAMINE 
    1UYC  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5- DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE 
    1UYD  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2- CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN- 6-YLAMINE 
    1UYE  HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4, 5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H- PURIN-6-YLAMINE 
    1UYF  HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4, 5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4- YLNYL-9H-PURIN-6-YLAMINE 
    1UYG  HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY- BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE 
    1UYH  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5- DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6- YLAMINE 
    1UYI  HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY- BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6- YLAMINE 
    1UYK  HUMAN HSP90-ALPHA WITH 8-BENZO[1,3] DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H- PURIN-6-YLAMINE 
    1UYL  STRUCTURE-ACTIVITY RELATIONSHIPS IN PURINE- BASED INHIBITOR BINDING TO HSP90 ISOFORMS 
    1YC1  CRYSTAL STRUCTURES OF HUMAN HSP90ALPHA COMPLEXED WITHDIHYDROXYPHENYLPYRAZOLES 
    1YC3  CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED WITHDIHYDROXYPHENYLPYRAZOLES 
    1YC4  CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED WITHDIHYDROXYPHENYLPYRAZOLES 
    1YER  HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "CLOSED" CONFORMATION 
    1YES  HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "OPEN" CONFORMATION 
    1YET  GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN- BINDING DOMAIN 
    2BT0  NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR CHAPERONE HSP90 DISCOVERED THROUGH STRUCTURE-BASED DESIGN 
     
  •   Ligand Chemical Component Hide
    Identifier Formula Name Interactions
    BSM
    Search 
    Download      		BSM C19 H18 Cl N3 O4
    5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL- 4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
    		BSM:2BSM
     
  •   External Ligand Annotations Hide
    Identifier   Binding Affinity (Sequence Identity %)
    BSM
    Search 
    Download      		BSM
    EC50: 210 - 500 nM (92 - 100) - data from BindingDB  
    IC50: 19 - 880 nM (92 - 100) - data from BindingDB  
    IC50: 1500 nM - data from BindingMOAD  
    N/Ain PDBbind
     
  •   External Domain Annotations Hide
     
  •   Structural Biology Knowledgebase Data Hide
     
 
Data in orange boxes are gathered from external resources (when available).
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  Biological Assembly       
Biological assembly 1 assigned by authors and generated by PQS (software)
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