Protein-aromatic foldamer complex crystal structure

Structure

x-ray diffraction · 1 distinct chain · 15% helix, 30% strand (DSSP).

Ligands and binding sites

• QNL · ~{N}-[2-methanoyl-4-(2-methylpropoxy)quinolin-8-yl]ethanamide · ligand · 4 copies · chains A, B, C, D
• QZS · ~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl) oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide · ligand · 4 copies · chains A, C, B, D
• QUK · 8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid · ligand · 4 copies · chains A, B, C, D
• QVE · 8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid · ligand · 4 copies · chains A, C, B, D
• ZN · Zinc ion · metal · 29 copies · chains A, C, B, D
• GOL · Glycerol · additive · chains C

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

Pockets

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

Interfaces

6 interfaces between chains.

• C–D · 401 Ų buried · 6 hydrogen bonds · protein-protein
• A–B · 394 Ų buried · 6 hydrogen bonds · protein-protein
• B–D · 312 Ų buried · 6 hydrogen bonds · protein-protein
• A–D · 309 Ų buried · 3 hydrogen bonds · protein-protein
• A–C · 299 Ų buried · 6 hydrogen bonds · protein-protein

Compared structures

• 6Q3O · Protein-aromatic foldamer complex crystal structure · the same entry in another collection · chain D against D, TM-score 1.00
• P00918 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 2 (P00918) · a predicted model of the same protein · chain D against A, TM-score 1.00

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 P00918
• Elsewhere: RCSB PDB 6Q3O · PDBe 6Q3O · UniProt P00918