Crystal structure of GRP94 bound to isoform-selective inhibitor methyl 2-(2-(1-(4-bromobenzyl)-1H-imidazol-2-YL)ETHYL)-3-chloro-4,6- dihydroxybenzoate

Structure

x-ray diffraction · 2 distinct chains · 37% helix, 25% strand (DSSP).

Ligands and binding sites

• 7KY · methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate · ligand · 2 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · chains A
• PG4 · Tetraethylene glycol · additive · chains B
• PGE · Triethylene glycol · additive · chains B
• PE4 · 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol · additive · chains B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 124 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 5TTZ · Crystal structure of Grp94 bound to isoform-selective inhibitor methyl… · the same entry in another collection · chain A against A, TM-score 1.00
• P41148 · AlphaFold monomer V2.0 prediction for endoplasmin (P41148) · a predicted model of the same protein · chain A against A, TM-score 0.86

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 P41148
• Elsewhere: RCSB PDB 5TTZ · PDBe 5TTZ · UniProt P41148