› 5zr3

X-ray diffraction
2.5Å resolution

Crystal structure of Hsp90-alpha N-terminal domain in complex with 4-(3-isopropyl-4-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)-3-methylbenzamide

Released:
DOI: 10.2210/pdb5zr3/pdb
PDB entry 5zr3 coloured by chain, front view.
PDB entry 5zr3 coloured by chain, side view.
PDB entry 5zr3 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of 3-Ethyl-4-(3-isopropyl-4-(4-(1-methyl-1 H-pyrazol-4-yl)-1 H-imidazol-1-yl)-1 H-pyrazolo[3,4- b]pyridin-1-yl)benzamide (TAS-116) as a Potent, Selective, and Orally Available HSP90 Inhibitor.
Uno T, Kawai Y, Yamashita S, Oshiumi H, Yoshimura C, Mizutani T, Suzuki T, Chong KT, Shigeno K, Ohkubo M, Kodama Y, Muraoka H, Funabashi K, Takahashi K, Ohkubo S, Kitade M
J Med Chem 62 531-551 (2019)
PMID: 30525599

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 Chains: A, C, E, G
Molecule details ›
Chains: A, C, E, G
Length: 237 amino acids
Theoretical weight: 26.74 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 9J0 4 x 9J0
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007
Spacegroup: P21
Unit cell:
a: 55.4Å b: 95.21Å c: 102.36Å
α: 90° β: 91.3° γ: 90°
R-values:
R R work R free
0.205 0.202 0.254
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 review citations

Imidazoles as Potential Anticancer Agents: An Update on Recent Studies.
Sharma et al. (2021)
3 more