MolNFT v1 · #13950 · protein
Heat-labile enterotoxin mutant S63K
1LT4: “Heat-labile enterotoxin mutant S63K”. X-ray diffraction, 2 ligands (BGC, GAL), 8 pockets (best druggability 0.81). MolNFT v1 #13950 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1LT4
- Type
- protein
- Length
- 741 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat-labile enterotoxin
- UniProt
- P32890, P06717
- Ligands
- BGC, GAL
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D, E, F, G, H | Heat-labile enterotoxin | protein | 103 | 23% helix, 37% strand | P32890 |
| A | Heat-labile enterotoxin | protein | 226 | 39% helix, 18% strand | P06717 |
Ligands and binding sites
- BGC · beta-D-glucopyranose · sugar · 5 copies · chains D, E, F, G, H
- GAL · beta-D-galactopyranose · sugar · 5 copies · chains D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1062 | 0.81 | 0.82 | 105 | empty |
| 2 | 311 | 0.75 | 0.87 | 43 | empty |
| 3 | 59 | 0.40 | 0.81 | 15 | empty |
| 4 | 53 | 0.38 | 0.80 | 18 | empty |
| 5 | 55 | 0.29 | 0.75 | 11 | GAL |
Interfaces
10 interfaces between chains.
- D–E · 1394 Ų buried · 28 hydrogen bonds · protein-protein
- G–H · 1381 Ų buried · 27 hydrogen bonds · protein-protein
- F–G · 1359 Ų buried · 25 hydrogen bonds · protein-protein
- E–F · 1350 Ų buried · 23 hydrogen bonds · protein-protein
- D–H · 1288 Ų buried · 26 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 1LT4 · Heat-labile enterotoxin mutant S63K · the same entry in another collection · chain A against A, TM-score 1.00
- P32890 · AlphaFold monomer V2.0 prediction for heat-labile enterotoxin B chain (P32890) · a predicted model of the same protein · chain G against A, TM-score 0.98
- P06717 · AlphaFold monomer V2.0 prediction for heat-labile enterotoxin a chain (P06717) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P32890
- Every structure of UniProt P06717
- Elsewhere: RCSB PDB 1LT4 · PDBe 1LT4 · UniProt P32890 · UniProt P06717
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