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

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 29% strand (DSSP).

Ligands and binding sites

• 5P7 · (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol · ligand · chains A
• DTV · (2S,3S)-1,4-dimercaptobutane-2,3-diol · ligand · chains A
• MG · Magnesium ion · metal · chains A
• PO4 · Phosphate ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 12 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Compared structures

• 5AQW · Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site… · the same entry in another collection · chain A against A, TM-score 1.00
• P0DMV8 · AlphaFold monomer V2.0 prediction for heat shock 70 kda protein 1A (P0DMV8) · a predicted model of the same protein · chain A against A, TM-score 0.90

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P0DMV8
• Elsewhere: RCSB PDB 5AQW · PDBe 5AQW · UniProt P0DMV8