› 4eeh

X-ray diffraction
1.6Å resolution

Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-(4-Hydroxy-phenyl)-1H-indazol-6-ol

Released:
DOI: 10.2210/pdb4eeh/pdb
PDB entry 4eeh coloured by chain, front view.
PDB entry 4eeh coloured by chain, side view.
PDB entry 4eeh coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90.
Buchstaller HP, Eggenweiler HM, Sirrenberg C, Grädler U, Musil D, Hoppe E, Zimmermann A, Schwartz H, März J, Bomke J, Wegener A, Wolf M
Bioorg Med Chem Lett 22 4396-403 (2012)
PMID: 22632933

Function and Biology Details

Reaction catalysed: 
ATP + H(2)O = ADP + phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-139817 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Heat shock protein HSP 90-alpha Chain: A
Molecule details ›
Chain: A
Length: 229 amino acids
Theoretical weight: 25.71 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P07900 (Residues: 9-236; Coverage: 31%)
Gene names: HSP90A, HSP90AA1, HSPC1, HSPCA
Sequence domains: Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
Structure domains: Histidine kinase-like ATPase, C-terminal domain

Ligands and Environments

2 bound ligands:
Ligand HH6 1 x HH6
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: I222
Unit cell:
a: 65.76Å b: 89.23Å c: 99.59Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.185 0.212
Expression system: Escherichia coli

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Citations

1 review citation

Protein crystallography and fragment-based drug design.
Caliandro et al. (2013)
3 other articles