Crystal structure of bovine trypsin complexed with sfti-1 analog containing a peptoid residue at position P1

Structure

x-ray diffraction · 2 distinct chains · 10% helix, 35% strand (DSSP).

Ligands and binding sites

• NLY · N-(4-aminobutyl)glycine · ligand · chains A, I
• CA · Calcium ion · metal · chains A
• SO4 · Sulfate ion · ion · 3 copies · chains A
• GOL · Glycerol · additive · 5 copies · 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.

Interfaces

1 interface between chains.

• A–I · 557 Ų buried · 7 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 7 disulfide, 2 covalent (disulfide, covalent ligand).

Compared structures

• 4HGC · Crystal structure of bovine trypsin complexed with sfti-1 analog containing a peptoid… · the same entry in another collection · chain I against I, TM-score 1.00
• 1TNG · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 1.00
• 1TNK · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 1.00
• 1TNJ · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 1.00
• 1TNH · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 1.00
• 1TNL · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 1.00
• 1TNI · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 1.00
• Q4GWU5 · AlphaFold monomer V2.0 prediction for trypsin inhibitor 1 (Q4GWU5) · a predicted model of the same protein · chain I against A, TM-score 0.54

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 P00760
• Every structure of UniProt Q4GWU5
• Elsewhere: RCSB PDB 4HGC · PDBe 4HGC · UniProt P00760 · UniProt Q4GWU5