A dual inhibitor of the leukocyte proteases cathepsin G and chymase with therapeutic efficacy in animals models of inflammation

Structure

x-ray diffraction · 1 distinct chain · 9% helix, 38% strand (DSSP).

Ligands and binding sites

• OHH · 2-[3-({methyl[1-(2-naphthoyl)piperidin-4-yl]amino}carbonyl)-2-naphthyl]-1-(1-naphthyl)-2-oxoethylphosphonic acid · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
• CO · Cobalt (II) ion · metal · chains A
• SO4 · Sulfate ion · ion · 7 copies · chains A
• MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A

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: 3 disulfide, 2 glycan (disulfide, N-glycosylation).

Compared structures

• 1T31 · A Dual Inhibitor of the Leukocyte Proteases Cathepsin G and Chymase with Therapeutic… · the same entry in another collection · chain A against A, TM-score 1.00
• P23946 · AlphaFold monomer V2.0 prediction for chymase (P23946) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P23946
• Elsewhere: RCSB PDB 1T31 · PDBe 1T31 · UniProt P23946