› 5aqi

X-ray diffraction
1.98Å resolution

Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues

Released:
DOI: 10.2210/pdb5aqi/pdb
PDB entry 5aqi coloured by chain, front view.
PDB entry 5aqi coloured by chain, side view.
PDB entry 5aqi coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Jones AM, Westwood IM, Osborne JD, Matthews TP, Cheeseman MD, Rowlands MG, Jeganathan F, Burke R, Lee D, Kadi N, Liu M, Richards M, McAndrew C, Yahya N, Dobson SE, Jones K, Workman P, Collins I, van Montfort RL
Sci Rep 6 34701 (2016)
PMID: 27708405

Function and Biology Details

Reaction catalysed: 
ATP + H(2)O = ADP + phosphate
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-145678 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Heat shock cognate 71 kDa protein Chains: A, C
Molecule details ›
Chains: A, C
Length: 386 amino acids
Theoretical weight: 42.41 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P11142 (Residues: 1-381; Coverage: 59%)
Gene names: HSC70, HSP73, HSPA10, HSPA8
Sequence domains: Hsp70 protein
Structure domains:
BAG family molecular chaperone regulator 1 Chains: B, D
Molecule details ›
Chains: B, D
Length: 118 amino acids
Theoretical weight: 13.51 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q99933 (Residues: 222-334; Coverage: 33%)
Gene names: BAG1, HAP
Sequence domains: BAG domain
Structure domains: BAG domain

Ligands and Environments

3 bound ligands:
Ligand DMS 3 x DMS
Ligand GOL 11 x GOL
Ligand ADE 2 x ADE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE BM16
Spacegroup: C2
Unit cell:
a: 229.2Å b: 41.12Å c: 115.97Å
α: 90° β: 90.58° γ: 90°
R-values:
R R work R free
0.175 0.172 0.242
Expression system: Escherichia coli BL21

Quick links

Citations

4 review citations

Choose and Use Your Chemical Probe Wisely to Explore Cancer Biology.
Blagg et al. (2017)
3 more

1 mention without citation

A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Jones et al. (2016)