MolNFT v1 · #22738 · protein
Crystal structure of an anticholera toxin peptide complex at 2.3 ångströms
1TET · IGG1 TE33 Fab (light chain): “Crystal structure of an anticholera toxin peptide complex at 2.3 ångströms”. X-ray diffraction, 4 pockets (best druggability 0.45). MolNFT v1 #22738 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 1TET
- Type
- protein
- Length
- 437 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- IGG1 TE33 Fab (light chain); IGG1 TE33 Fab (heavy chain); Cholera toxin peptide 3 (CTP3)
- UniProt
- P32890
- Pockets
- 4 · best druggability 0.45
Structure
x-ray diffraction · 3 distinct chains · 6% helix, 51% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | IGG1 TE33 Fab (light chain) | protein | 216 | 6% helix, 50% strand | — |
| H | IGG1 TE33 Fab (heavy chain) | protein | 209 | 7% helix, 55% strand | — |
| P | Cholera toxin peptide 3 (CTP3) | protein | 12 | 0% helix, 0% strand | P32890 |
Ligands and binding sites
- CIT · Citric acid · additive · chains L, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 197 | 0.45 | 0.74 | 35 | empty |
| 2 | 102 | 0.38 | 0.76 | 22 | empty |
| 3 | 80 | 0.31 | 0.73 | 17 | empty |
| 4 | 58 | 0.24 | 0.71 | 13 | empty |
Interfaces
3 interfaces between chains.
- L–H · 1696 Ų buried · 11 hydrogen bonds · protein-protein
- H–P · 379 Ų buried · 8 hydrogen bonds · protein-protein
- L–P · 321 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 1TET · Crystal structure of an anticholera toxin peptide complex at 2.3 ångströms · the same entry in another collection · chain L against L, 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 P against A, TM-score 0.32
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
- Elsewhere: RCSB PDB 1TET · PDBe 1TET · UniProt P32890
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