Research workbench
HLA-E*01:03 in complex with MTB14
Analyse HLA-E*01:03 in complex with MTB14 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7P49
- Type
- protein
- Length
- 1,529 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HLA class I histocompatibility antigen, alpha chain E; Beta-2-microglobulin…
- EC
- 2.3.1.292
- UniProt
- P13747, P61769, P9WQE5
- Ligands
- ZN, SO4
- Pockets
- 18 · best druggability 0.80
Structure
x-ray diffraction · 5 distinct chains · 24% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, G | HLA class I histocompatibility antigen, alpha chain E | protein | 276 | 27% helix, 40% strand | P13747 |
| B, D, F, H | Beta-2-microglobulin | protein | 100 | 0% helix, 49% strand | P61769 |
| C | HLA class I histocompatibility antigen, alpha chain E | protein | 275 | 27% helix, 39% strand | P13747 |
| E | HLA class I histocompatibility antigen, alpha chain E | protein | 266 | 28% helix, 38% strand | P13747 |
| P, Q, R, Z | PHENOLPHTHIOCEROL/PHTHIOCEROL polyketide synthase subunit B (EC 2.3.1.292) | protein | 9 | 0% helix, 0% strand | P9WQE5 |
Ligands and binding sites
- ZN · Zinc ion · metal · 2 copies · chains E, G
- SO4 · Sulfate ion · ion · 27 copies · chains A, E, P, B, C, Q, D, R, F, G, Z, H
- GOL · Glycerol · additive · 11 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1189 | 0.80 | 0.82 | 112 | GOL |
| 2 | 884 | 0.72 | 0.77 | 91 | GOL, SO4 |
| 3 | 647 | 0.69 | 0.77 | 57 | GOL, SO4 |
| 4 | 617 | 0.67 | 0.77 | 62 | GOL, SO4 |
| 5 | 203 | 0.53 | 0.78 | 34 | empty |
Interfaces
15 interfaces between chains.
- A–B · 1409 Ų buried · 25 hydrogen bonds · protein-protein
- G–H · 1395 Ų buried · 24 hydrogen bonds · protein-protein
- E–F · 1377 Ų buried · 25 hydrogen bonds · protein-protein
- C–D · 1370 Ų buried · 28 hydrogen bonds · protein-protein
- G–Z · 901 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide (disulfide).
Compared structures
- 7P49 · HLA-E*01:03 in complex with Mtb14 · the same entry in another collection · chain Z against Z, TM-score 1.00
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 P13747
- Every structure of UniProt P61769
- Every structure of UniProt P9WQE5
- Elsewhere: RCSB PDB 7P49 · PDBe 7P49 · UniProt P13747 · UniProt P61769 · UniProt P9WQE5
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