› 2byh

X-ray diffraction
1.9Å resolution

3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone

Released:
DOI: 10.2210/pdb2byh/pdb
PDB entry 2byh coloured by chain, front view.
PDB entry 2byh coloured by chain, side view.
PDB entry 2byh coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
3-(5-Chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as inhibitors of the Hsp90 molecular chaperone.
Brough PA, Barril X, Beswick M, Dymock BW, Drysdale MJ, Wright L, Grant K, Massey A, Surgenor A, Workman P
Bioorg Med Chem Lett 15 5197-201 (2005)
PMID: 16213716

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: 235 amino acids
Theoretical weight: 26.47 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P07900 (Residues: 2-236; 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 2D7 1 x 2D7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P21
Unit cell:
a: 53.585Å b: 44.26Å c: 54.4Å
α: 90° β: 115.61° γ: 90°
R-values:
R R work R free
0.169 0.164 0.211
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

6 review citations

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

2 mentions without citation

Co-crystalization and in vitro biological characterization of 5-aryl-4-(5-substituted-2-4-dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors.
Sharp et al. (2012)
1 more