› 3fzh

X-ray diffraction
2Å resolution

Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors

Released:
DOI: 10.2210/pdb3fzh/pdb
PDB entry 3fzh coloured by chain, front view.
PDB entry 3fzh coloured by chain, side view.
PDB entry 3fzh coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design.
Williamson DS, Borgognoni J, Clay A, Daniels Z, Dokurno P, Drysdale MJ, Foloppe N, Francis GL, Graham CJ, Howes R, Macias AT, Murray JB, Parsons R, Shaw T, Surgenor AE, Terry L, Wang Y, Wood M, Massey AJ
J Med Chem 52 1510-3 (2009)
PMID: 19256508

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:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-145675 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Heat shock cognate 71 kDa protein Chain: A
Molecule details ›
Chain: A
Length: 381 amino acids
Theoretical weight: 42.09 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P11142 (Residues: 4-381; Coverage: 59%)
Gene names: HSC70, HSP73, HSPA10, HSPA8
Sequence domains: Hsp70 protein
Structure domains:
BAG family molecular chaperone regulator 1 Chain: B
Molecule details ›
Chain: B
Length: 114 amino acids
Theoretical weight: 13.16 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q99933 (Residues: 222-334; Coverage: 33%)
Gene names: BAG1, HAP
Sequence domains: BAG domain
Structure domains: BAG domain

Ligands and Environments

1 bound ligand:
Ligand 3BH 1 x 3BH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P21
Unit cell:
a: 40.576Å b: 120.827Å c: 53.519Å
α: 90° β: 106.62° γ: 90°
R-values:
R R work R free
0.218 0.214 0.272
Expression system: Escherichia coli

Quick links

Citations

31 review citations

A medicinal chemist's guide to molecular interactions.
Bissantz et al. (2010)
30 more

2 mentions without citation

Insight into PreImplantation Factor (PIF*) mechanism for embryo protection and development: target oxidative stress and protein misfolding (PDI and HSP) through essential RIKP [corrected] binding site.
Barnea et al. (2014)
1 more