MolNFT v1 · #95184 · protein
Crystal structure of a human mait TCR in complex with bovine MR1
4IIQ · Human mucosal associated invariant T cell receptor alpha…: “Crystal structure of a human mait TCR in complex with bovine MR1”. X-ray diffraction, 1 ligand (SO4), 8 pockets (best druggability 0.78). MolNFT v1 #95184 on GenesisL1: 3D…
- PDB
- 4IIQ
- Type
- protein
- Length
- 800 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Human mucosal associated invariant T cell receptor alpha chain; Human mucosal associated…
- UniProt
- C1ITJ8, P01888
- Ligands
- SO4
- Pockets
- 8 · best druggability 0.78
Structure
x-ray diffraction · 3 distinct chains · 11% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Human mucosal associated invariant T cell receptor alpha chain | protein | 197 | 2% helix, 44% strand | — |
| B | Human mucosal associated invariant T cell receptor beta chain | protein | 243 | 6% helix, 50% strand | — |
| C | Beta-2-microglobulin, MHC class I-related protein | protein | 360 | 20% helix, 44% strand | C1ITJ8, P01888 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1145 | 0.78 | 0.80 | 98 | empty |
| 2 | 328 | 0.71 | 0.84 | 34 | empty |
| 3 | 506 | 0.67 | 0.78 | 56 | empty |
| 4 | 143 | 0.58 | 0.83 | 32 | empty |
| 5 | 179 | 0.49 | 0.76 | 24 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1988 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 730 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 585 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide, 1 modified (disulfide, nonstandard).
Compared structures
- 4IIQ · Crystal structure of a human MAIT TCR in complex with bovine MR1 · the same entry in another collection · chain A against A, TM-score 1.00
- C1ITJ8 · AlphaFold monomer V2.0 prediction for major histocompatibility complex class I-related… · a predicted model of the same protein · chain C against A, TM-score 0.71
- P01888 · AlphaFold monomer V2.0 prediction for beta-2-microglobulin (P01888) · a predicted model of the same protein · chain C against A, TM-score 0.26
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 C1ITJ8
- Every structure of UniProt P01888
- Elsewhere: RCSB PDB 4IIQ · PDBe 4IIQ · UniProt C1ITJ8 · UniProt P01888
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