› 4o05

X-ray diffraction
1.79Å resolution

Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease

Released:
DOI: 10.2210/pdb4o05/pdb
PDB entry 4o05 coloured by chain, front view.
PDB entry 4o05 coloured by chain, side view.
PDB entry 4o05 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of novel HSP90α/β isoform selective inhibitors using structure-based drug design. demonstration of potential utility in treating CNS disorders such as Huntington's disease.
Ernst JT, Neubert T, Liu M, Sperry S, Zuccola H, Turnbull A, Fleck B, Kargo W, Woody L, Chiang P, Tran D, Chen W, Snyder P, Alcacio T, Nezami A, Reynolds J, Alvi K, Goulet L, Stamos D
J Med Chem 57 3382-400 (2014)
PMID: 24673104

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

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: 233 amino acids
Theoretical weight: 26.18 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
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

1 bound ligand:
Ligand 2Q9 1 x 2Q9
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: I222
Unit cell:
a: 69.28Å b: 89.49Å c: 97.93Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.189 0.188 0.215
Expression system: Spodoptera frugiperda

Quick links

Citations

15 review citations

Old and New Approaches to Target the Hsp90 Chaperone.
Sanchez et al. (2020)
14 more

3 mentions without citation

RepurposeVS: A Drug Repurposing-Focused Computational Method for Accurate Drug-Target Signature Predictions.
Issa et al. (2015)
2 more