› 2ccu

X-ray diffraction
2.7Å resolution

HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4-METHANESULPHONYL-BENZYL)- PIERAZIN-1-YL)-1H-PYRAZOL-3-YL)-BENZENE-1,3-DIOL

Released:
DOI: 10.2210/pdb2ccu/pdb
PDB entry 2ccu coloured by chain, front view.
PDB entry 2ccu coloured by chain, side view.
PDB entry 2ccu coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
4-Amino derivatives of the Hsp90 inhibitor CCT018159.
Barril X, Beswick MC, Collier A, Drysdale MJ, Dymock BW, Fink A, Grant K, Howes R, Jordan AM, Massey A, Surgenor A, Wayne J, Workman P, Wright L
Bioorg Med Chem Lett 16 2543-8 (2006)
PMID: 16480864

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
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: 236 amino acids
Theoretical weight: 26.62 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P07900 (Residues: 1-236; Coverage: 32%)
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

1 bound ligand:
Ligand 2D9 1 x 2D9
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: I222
Unit cell:
a: 65.468Å b: 88.866Å c: 99.516Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.241 0.237 0.313
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

Discovery and development of heat shock protein 90 inhibitors.
Taldone et al. (2009)
4 more

4 mentions without citation

Hsp90 inhibitors, part 2: combining ligand-based and structure-based approaches for virtual screening application.
Caroli et al. (2014)
3 more