› 4egi

X-ray diffraction
1.79Å resolution

Hsp90-alpha ATPase domain in complex with 2-Amino-4-ethylthio-6-methyl-1,3,5-triazine

Released:
DOI: 10.2210/pdb4egi/pdb
PDB entry 4egi coloured by chain, front view.
PDB entry 4egi coloured by chain, side view.
PDB entry 4egi coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment screening using capillary electrophoresis (CEfrag) for hit identification of heat shock protein 90 ATPase inhibitors.
Austin C, Pettit SN, Magnolo SK, Sanvoisin J, Chen W, Wood SP, Freeman LD, Pengelly RJ, Hughes DE
J Biomol Screen 17 868-76 (2012)
PMID: 22573733

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: 232 amino acids
Theoretical weight: 26.07 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
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 B2J 1 x B2J
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: OTHER
Spacegroup: P21
Unit cell:
a: 52.5Å b: 43.82Å c: 53.81Å
α: 90° β: 113.87° γ: 90°
R-values:
R R work R free
0.204 0.202 0.236
Expression system: Escherichia coli BL21(DE3)

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Citations

8 review citations

Theory and applications of differential scanning fluorimetry in early-stage drug discovery.
Gao et al. (2020)
7 more

19 mentions without citation

The genetics and molecular biology of T-ALL.
Girardi et al. (2017)
18 more