Structure of porcine pancreatic elastase in complex with tutuilamide

Structure

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

Ligands and binding sites

• O4Q · (~{E})-4-chloranyl-3-methyl-but-3-enal · ligand · 2 copies · chains A, B
• PHA · Phenylalaninal · ligand · 2 copies · chains A, B
• AA4 · 2-amino-5-hydroxypentanoic acid · ligand · 2 copies · chains A, B
• ABA · Alpha-aminobutyric acid · ligand · 2 copies · chains A, B
• N9K · (2~{S})-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid · ligand · chains A
• YNM · N-methyl-L-tyrosine · ligand · chains B
• CA · Calcium ion · metal · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 554 Ų buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide, 2 covalent, 2 modified (disulfide, covalent ligand, nonstandard).

Compared structures

• 6TH7 · Structure of porcine pancreatic elastase in complex with tutuilamide · the same entry in another collection · chain A against A, TM-score 0.99
• 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 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 P00772
• Elsewhere: RCSB PDB 6TH7 · PDBe 6TH7 · UniProt P00772