› 4cwp

X-ray diffraction
1.95Å resolution

Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor

Released:
DOI: 10.2210/pdb4cwp/pdb
PDB entry 4cwp coloured by chain, front view.
PDB entry 4cwp coloured by chain, side view.
PDB entry 4cwp coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-based hit discovery and structure-based optimization of aminotriazoloquinazolines as novel Hsp90 inhibitors.
Casale E, Amboldi N, Brasca MG, Caronni D, Colombo N, Dalvit C, Felder ER, Fogliatto G, Galvani A, Isacchi A, Polucci P, Riceputi L, Sola F, Visco C, Zuccotto F, Casuscelli F
Bioorg Med Chem 22 4135-50 (2014)
PMID: 24980703

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: 230 amino acids
Theoretical weight: 25.81 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
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 TV2 1 x TV2
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: I222
Unit cell:
a: 67.054Å b: 90.992Å c: 98.625Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.2 0.216
Expression system: Escherichia coli BL21

Quick links

Citations

3 review citations

Assay design and development strategies for finding Hsp90 inhibitors and their role in human diseases.
Banerjee et al. (2021)
2 more