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Crystal structure of disulfide-bond-crosslinked complex of bovine hsc70 (1-394aa)R171C and bovine Auxilin (810-910aa)D876C in the AMPPNP hydrolyzed form

Analyse Crystal structure of disulfide-bond-crosslinked complex of bovine hsc70… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
2QWQ
Type
protein
Length
475 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v2 / PDB Bank
Contract
0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner
0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution
2.21
Source
Bos taurus
Molecule
Heat shock cognate 71 kDa protein; Putative tyrosine-protein phosphatase auxilin
EC
3.1.3.48
UniProt
P19120, Q27974
Ligands
ADP, PO4
Pockets
3 · best druggability 0.78

Structure

x-ray diffraction · resolution 2.21 · 2 distinct chains · 43% helix, 23% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AHeat shock cognate 71 kDa proteinprotein38338% helix, 28% strandP19120
BPutative tyrosine-protein phosphatase auxilin (EC 3.1.3.48)protein9264% helix, 0% strandQ27974

Ligands and binding sites

  • ADP · Adenosine-5'-diphosphate · ligand · chains A
  • PO4 · Phosphate ion · ion · chains A
  • GOL · Glycerol · additive · 2 copies · chains A
  • ACY · Acetic acid · additive · chains A

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

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
17570.780.8274PO4, ADP, GOL
24810.670.7843empty
3860.330.7420empty

Interfaces

1 interface between chains.

  • A–B · 451 Ų buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

  • 2QWQ · Crystal structure of disulfide-bond-crosslinked complex of bovine HSC70 (1-394AA)R171C… · the same entry in another collection · chain A against A, TM-score 1.00
  • Q27974 · AlphaFold monomer V2.0 prediction for putative tyrosine-protein phosphatase auxilin… · a predicted model of the same protein · chain B against A, TM-score 0.98
  • P19120 · AlphaFold monomer V2.0 prediction for heat shock cognate 71 kda protein (P19120) · a predicted model of the same protein · chain A against A, TM-score 0.90

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