› 4xip

X-ray diffraction
1.7Å resolution

Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors

Released:
DOI: 10.2210/pdb4xip/pdb
PDB entry 4xip coloured by chain, front view.
PDB entry 4xip coloured by chain, side view.
PDB entry 4xip coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors.
Neubert T, Numa M, Ernst J, Clemens J, Krenitsky P, Liu M, Fleck B, Woody L, Zuccola H, Stamos D
Bioorg Med Chem Lett 25 1338-42 (2015)
PMID: 25677667

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 dimer
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 40W 1 x 40W
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: I222
Unit cell:
a: 66.882Å b: 90.929Å c: 98.955Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.201 0.214
Expression system: Spodoptera frugiperda

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Citations

1 review citation

4,5,6,7-Tetrahydroindol-4-Ones as a Valuable Starting Point for the Synthesis of Polyheterocyclic Structures.
Horsten et al. (2021)
1 other article