› 3k99

X-ray diffraction
2.1Å resolution

HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol

Released:
DOI: 10.2210/pdb3k99/pdb
PDB entry 3k99 coloured by chain, front view.
PDB entry 3k99 coloured by chain, side view.
PDB entry 3k99 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone.
Kung PP, Huang B, Zhang G, Zhou JZ, Wang J, Digits JA, Skaptason J, Yamazaki S, Neul D, Zientek M, Elleraas J, Mehta P, Yin MJ, Hickey MJ, Gajiwala KS, Rodgers C, Davies JF, Gehring MR
J Med Chem 53 499-503 (2010)
PMID: 19908836

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 tetramer
Assembly name:
PDBe Complex ID:
PDB-CPX-139817 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Heat shock protein HSP 90-alpha Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 232 amino acids
Theoretical weight: 26.41 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P07900 (Residues: 8-225; Coverage: 30%)
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 PFT 4 x PFT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P212121
Unit cell:
a: 46.773Å b: 82.958Å c: 219.325Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.206 0.204 0.245
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Development of pyruvate dehydrogenase kinase inhibitors in medicinal chemistry with particular emphasis as anticancer agents.
Zhang et al. (2015)
17 other articles

4 mentions without citation

POVME 3.0: Software for Mapping Binding Pocket Flexibility.
Wagner et al. (2017)
3 more