Structural analysis of the active site of porcine pancreatic elastase based on the X-ray crystal structures of complexes with trifluoroacetyl-dipeptide-anilide inhibitors

Structure

x-ray diffraction · 1 distinct chain · 10% helix, 39% strand (DSSP).

Ligands and binding sites

• 0QN · N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide · ligand · chains E
• CA · Calcium ion · metal · chains E
• SO4 · Sulfate ion · ion · chains E

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

Pockets

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

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

• 1ELE · Structural analysis of the active site of porcine pancreatic elastase based on the X-ray… · the same entry in another collection · chain E against E, TM-score 1.00
• P00772 · AlphaFold monomer V2.0 prediction for chymotrypsin-like elastase family member 1 (P00772) · a predicted model of the same protein · chain E 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 P00772
• Elsewhere: RCSB PDB 1ELE · PDBe 1ELE · UniProt P00772