MolNFT v1 · #95519 · protein
Crystal structure of matriptase in complex with its inhibitor hai-1
4ISN · Kunitz-type protease inhibitor 1: “Crystal structure of matriptase in complex with its inhibitor hai-1”. X-ray diffraction, 1 ligand (GSH), 1 pocket (best druggability 0.33). MolNFT v1 #95519 on GenesisL1: 3D structure, binding…
- PDB
- 4ISN
- Type
- protein
- Length
- 303 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kunitz-type protease inhibitor 1; Suppressor of tumorigenicity 14 protein
- EC
- 3.4.21.109
- UniProt
- H3BR01, Q9Y5Y6
- Ligands
- GSH
- Pockets
- 1 · best druggability 0.33
Structure
x-ray diffraction · 2 distinct chains · 13% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Kunitz-type protease inhibitor 1 | protein | 62 | 21% helix, 26% strand | H3BR01 |
| A | Suppressor of tumorigenicity 14 protein (EC 3.4.21.109) | protein | 241 | 10% helix, 36% strand | Q9Y5Y6 |
Ligands and binding sites
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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 81 | 0.33 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- B–A · 1055 Ų buried · 27 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 1 covalent (disulfide, covalent ligand).
Compared structures
- 4ISN · Crystal Structure of 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
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 H3BR01
- Every structure of UniProt Q9Y5Y6
- Elsewhere: RCSB PDB 4ISN · PDBe 4ISN · UniProt H3BR01 · UniProt Q9Y5Y6
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