MolNFT v1 · #54392 · protein
Crystal structure of the complex between human T cell receptor and staphylococcal enterotoxin
2XNA · T cell receptor alpha chain C region: “Crystal structure of the complex between human T cell receptor and staphylococcal enterotoxin”. X-ray diffraction, 1 ligand (NA), 7 pockets (best druggability 0.72). MolNFT v1 #54392 on…
- PDB
- 2XNA
- Type
- protein
- Length
- 655 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- T cell receptor alpha chain C region; T cell receptor beta-1 chain C region; Enterotoxin H
- UniProt
- P01848, P01850, P0A0M0
- Ligands
- NA
- Pockets
- 7 · best druggability 0.72
Structure
x-ray diffraction · 3 distinct chains · 12% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | T cell receptor alpha chain C region | protein | 199 | 5% helix, 44% strand | P01848 |
| B | T cell receptor beta-1 chain C region | protein | 241 | 6% helix, 51% strand | P01850 |
| C | Enterotoxin H | protein | 215 | 24% helix, 39% strand | P0A0M0 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 994 | 0.72 | 0.76 | 104 | GOL |
| 2 | 236 | 0.64 | 0.82 | 31 | empty |
| 3 | 138 | 0.47 | 0.78 | 30 | NA |
| 4 | 68 | 0.39 | 0.79 | 21 | empty |
| 5 | 91 | 0.38 | 0.76 | 17 | empty |
Interfaces
3 interfaces between chains.
- A–B · 2078 Ų buried · 24 hydrogen bonds · protein-protein
- A–C · 604 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 136 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 2XNA · Crystal structure of the complex between human T cell receptor and staphylococcal… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A0M0 · AlphaFold monomer V2.0 prediction for enterotoxin type H (P0A0M0) · a predicted model of the same protein · chain C against A, TM-score 0.99
- P01850 · AlphaFold monomer V2.0 prediction for T cell receptor beta constant 1 (P01850) · a predicted model of the same protein · chain B against A, TM-score 0.52
- P01848 · AlphaFold monomer V2.0 prediction for T cell receptor alpha chain constant (P01848) · a predicted model of the same protein · chain A against A, TM-score 0.44
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 P01848
- Every structure of UniProt P01850
- Every structure of UniProt P0A0M0
- Elsewhere: RCSB PDB 2XNA · PDBe 2XNA · UniProt P01848 · UniProt P01850 · UniProt P0A0M0
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