Trypsin in complex with bpti mutant (2S)-2-amino-4-monofluorobutanoic acid

Structure

x-ray diffraction · 2 distinct chains · 12% helix, 34% strand (DSSP).

Ligands and binding sites

• CA · Calcium ion · metal · chains E
• SO4 · Sulfate ion · ion · 13 copies · chains E, I
• GOL · Glycerol · additive · 9 copies · chains E, I

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.

• E–I · 675 Ų buried · 16 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 9 disulfide, 1 modified (disulfide, nonstandard).

Compared structures

• 7PH1 · Trypsin in complex with BPTI mutant (2S)-2-amino-4-monofluorobutanoic acid · the same entry in another collection · chain E against E, TM-score 1.00
• 1TNG · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain E against A, TM-score 1.00
• 1TNH · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain E against A, TM-score 1.00
• 1TNL · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain E against A, TM-score 1.00
• 1TNJ · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain E against A, TM-score 1.00
• 1TNI · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain E against A, TM-score 1.00
• 1TNK · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain E against A, TM-score 1.00
• P00974 · AlphaFold monomer V2.0 prediction for pancreatic trypsin inhibitor (P00974) · a predicted model of the same protein · chain I against A, TM-score 0.95

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 P00974
• Elsewhere: RCSB PDB 7PH1 · PDBe 7PH1 · UniProt P00760 · UniProt P00974