Crystal structure of the inactive matriptase in complex with its inhibitor hai-1

Structure

x-ray diffraction · 2 distinct chains · 13% helix, 33% strand (DSSP).

Ligands and binding sites

• GSH · Glutathione · ligand · chains A
• GOL · Glycerol · additive · 3 copies · chains A, B
• PG4 · Tetraethylene glycol · additive · chains B, A
• PGE · Triethylene glycol · additive · 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.

• B–A · 1050 Ų buried · 27 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

• 4ISL · Crystal Structure of the inactive Matriptase in complex with its inhibitor HAI-1 · the same entry in another collection · chain B against B, TM-score 1.00
• Q9Y5Y6 · AlphaFold monomer V2.0 prediction for suppressor of tumorigenicity 14 protein (Q9Y5Y6) · a predicted model of the same protein · chain A against A, TM-score 0.99
• O43278 · AlphaFold monomer V2.0 prediction for kunitz-type protease inhibitor 1 (O43278) · a predicted model of the same protein · chain B against A, TM-score 0.98

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 O43278
• Every structure of UniProt Q9Y5Y6
• Elsewhere: RCSB PDB 4ISL · PDBe 4ISL · UniProt O43278 · UniProt Q9Y5Y6