Crystal structure of 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
• PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B
• GOL · Glycerol · additive · 2 copies · chains A, B
• PGE · Triethylene glycol · additive · 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–B · 929 Ų buried · 23 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide, 1 covalent (disulfide, covalent ligand).

Compared structures

• 4ISO · Crystal Structure of Matriptase in complex with its inhibitor HAI-1 · the same entry in another collection · chain A against A, 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 Q9Y5Y6
• Every structure of UniProt O43278
• Elsewhere: RCSB PDB 4ISO · PDBe 4ISO · UniProt Q9Y5Y6 · UniProt O43278