The X-ray structure of human prostasin in complex with a covalent benzoxazole inhibitor

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 35% strand (DSSP).

Ligands and binding sites

• B3C · benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate · ligand · chains B
• GOL · Glycerol · additive · chains B

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 4 disulfide, 1 covalent (disulfide, covalent ligand).

Compared structures

• 3E0P · The X-ray structure of Human Prostasin in complex with a covalent benzoxazole inhibitor · the same entry in another collection · chain B against B, TM-score 1.00
• Q16651 · AlphaFold monomer V2.0 prediction for prostasin (Q16651) · a predicted model of the same protein · chain B against A, TM-score 0.95

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 Q16651
• Elsewhere: RCSB PDB 3E0P · PDBe 3E0P · UniProt Q16651