Crystal structure of porcine pancreatic elastase (ppe) in complex with the 3-oxo-beta-sultam inhibitor LMC269

Structure

x-ray diffraction · 1 distinct chain · 11% helix, 39% strand (DSSP).

Ligands and binding sites

• J02 · 2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid · ligand · chains A
• NA · Sodium ion · metal · chains A
• PO4 · Phosphate ion · ion · 2 copies · chains A
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A

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

Pockets

2 pockets 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

• 6QEO · Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the… · the same entry in another collection · chain A against A, 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 A 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 6QEO · PDBe 6QEO · UniProt P00772