Structure of TOPI1 inhibitor from tityus obscurus scorpion venom in complex with trypsin

Structure

x-ray diffraction · 2 distinct chains · 13% helix, 34% strand (DSSP).

Ligands and binding sites

• CA · Calcium ion · metal · chains A
• SO4 · Sulfate ion · ion · 3 copies · 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.

Interfaces

1 interface between chains.

• A–I · 873 Ų buried · 18 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 9 disulfide (disulfide).

Compared structures

• 6MRQ · Structure of ToPI1 inhibitor from Tityus obscurus scorpion venom in complex with trypsin · the same entry in another collection · chain A against A, 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
• 1TNH · 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
• 1TNL · 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
• 1TNI · Prediction of novel serine protease inhibitors · 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 P00760
• Elsewhere: RCSB PDB 6MRQ · PDBe 6MRQ · UniProt P00760