MolNFT v1 · #16654 · protein
Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial ALA190 protease (ALA190 upa)
1O5E · Serine protease hepsin: “Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial ALA190…”. X-ray diffraction, 1 ligand (132), 2 pockets (best druggability 0.42). MolNFT v1 #16654 on GenesisL1…
- PDB
- 1O5E
- Type
- protein
- Length
- 358 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serine protease hepsin
- EC
- 3.4.21.-
- UniProt
- P05981
- Ligands
- 132
- Pockets
- 2 · best druggability 0.42
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | Serine protease hepsin (EC 3.4.21.-) | protein | 110 | 20% helix, 35% strand | P05981 |
| H | Serine protease hepsin (EC 3.4.21.-) | protein | 248 | 11% helix, 38% strand | P05981 |
Ligands and binding sites
- 132 · 6-chloro-2-(2-hydroxy-biphenyl-3-yl)-1H-indole-5-carboxamidine · ligand · chains H
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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 96 | 0.42 | 0.78 | 25 | empty |
| 2 | 91 | 0.42 | 0.78 | 22 | 132 |
Interfaces
1 interface between chains.
- L–H · 1221 Ų buried · 22 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 1O5E · Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an… · the same entry in another collection · chain L against L, TM-score 1.00
- P05981 · AlphaFold monomer V2.0 prediction for serine protease hepsin (P05981) · a predicted model of the same protein · chain H 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 P05981
- Elsewhere: RCSB PDB 1O5E · PDBe 1O5E · UniProt P05981
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