MolNFT v1 · #103520 · protein
Structure of human MR1-5-op-ru in complex with human mait TRBV6-4 TCR
4PJ7 · Major histocompatibility complex class I-related gene…: “Structure of human MR1-5-op-ru in complex with human mait TRBV6-4 TCR”. X-ray diffraction, 1 ligand (2LJ), 16 pockets (best druggability 0.78). MolNFT v1 #103520 on GenesisL1…
- PDB
- 4PJ7
- Type
- protein
- Length
- 1,590 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Major histocompatibility complex class I-related gene protein; Beta-2-microglobulin…
- UniProt
- Q95460, P61769
- Ligands
- 2LJ
- Pockets
- 16 · best druggability 0.78
Structure
x-ray diffraction · 5 distinct chains · 11% helix, 47% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Major histocompatibility complex class I-related gene protein | protein | 264 | 28% helix, 41% strand | Q95460 |
| B | Beta-2-microglobulin | protein | 96 | 0% helix, 51% strand | P61769 |
| D | Beta-2-microglobulin | protein | 92 | 0% helix, 50% strand | P61769 |
| E, G | TCR-alpha | protein | 199 | 4% helix, 47% strand | — |
| F, H | TCR-beta | protein | 238 | 6% helix, 49% strand | — |
Ligands and binding sites
- 2LJ · 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol · ligand · 2 copies · chains A, G, C, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 464 | 0.78 | 0.85 | 55 | 2LJ |
| 2 | 482 | 0.77 | 0.85 | 54 | 2LJ |
| 3 | 859 | 0.74 | 0.78 | 70 | empty |
| 4 | 1063 | 0.71 | 0.75 | 81 | empty |
| 5 | 1053 | 0.71 | 0.75 | 91 | empty |
Interfaces
11 interfaces between chains.
- E–F · 1978 Ų buried · 18 hydrogen bonds · protein-protein
- G–H · 1948 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 1205 Ų buried · 13 hydrogen bonds · protein-protein
- C–D · 1188 Ų buried · 13 hydrogen bonds · protein-protein
- A–G · 687 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
- 4PJ7 · Structure of human MR1-5-OP-RU in complex with human MAIT TRBV6-4 TCR · the same entry in another collection · chain H against H, TM-score 1.00
- Q95460 · AlphaFold monomer V2.0 prediction for major histocompatibility complex class I-related… · a predicted model of the same protein · chain A against A, TM-score 0.98
- P61769 · AlphaFold monomer V2.0 prediction for beta-2-microglobulin (P61769) · a predicted model of the same protein · chain D against A, TM-score 0.97
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 Q95460
- Every structure of UniProt P61769
- Elsewhere: RCSB PDB 4PJ7 · PDBe 4PJ7 · UniProt Q95460 · UniProt P61769
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