Crystal structure of GRP94 bound to methyl 3-chloro-2-(2-(1-((5- chlorofuran-2-YL)METHYL)-1H-imidazol-2-YL)ETHYL)-4,6- dihydroxybenzoate, an inhibitor based on the bnim and radamide scaffolds.

Structure

x-ray diffraction · 2 distinct chains · 42% helix, 24% strand (DSSP).

Ligands and binding sites

• 6C0 · methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate · ligand · 2 copies · chains A, B
• GOL · Glycerol · additive · 13 copies · chains A, B
• PGE · Triethylene glycol · additive · chains A, 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 · 466 Ų buried · 12 hydrogen bonds · protein-protein

Compared structures

• 5IN9 · Crystal structure of Grp94 bound to methyl 3-chloro-2-(2-(1-((5-chlorofuran-2-yl)methyl)-1… · 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 0.85

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 5IN9 · PDBe 5IN9 · UniProt P41148