› 2xdu

X-ray diffraction
1.74Å resolution

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: 236 amino acids
Theoretical weight: 26.42 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P07900 (Residues: 14-224; Coverage: 29%)
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

4 bound ligands:
Ligand MG 1 x MG
Ligand DMS 1 x DMS
Ligand LGA 1 x LGA
Ligand MT0 1 x MT0
No modified residues

Experiments and Validation Details

Entry percentile scores
Spacegroup: I222
Unit cell:
a: 67.013Å b: 90.725Å c: 98.735Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.198 0.196 0.222
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

26 review citations

The role of ligand efficiency metrics in drug discovery.
Hopkins et al. (2014)
25 more

1 mention without citation

Polypharmacology of Berberine Based on Multi-Target Binding Motifs.
Chu et al. (2018)