MolNFT v1 · #150009 · protein
HLA-E*01:03 in complex with MTB44
6GH1 · MHC class I antigen: “HLA-E*01:03 in complex with MTB44”. X-ray diffraction, 2 ligands (ZN, SO4), 20 pockets (best druggability 0.75). MolNFT v1 #150009 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6GH1
- Type
- protein
- Length
- 1,532 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MHC class I antigen; Beta-2-microglobulin; Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- E2G051, P61769, P9WGR1
- Ligands
- ZN, SO4
- Pockets
- 20 · best druggability 0.75
Structure
x-ray diffraction · 3 distinct chains · 20% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E, G | MHC class I antigen | protein | 274 | 27% helix, 39% strand | E2G051 |
| B, D, F, H | Beta-2-microglobulin | protein | 100 | 0% helix, 49% strand | P61769 |
| P, Q, R, Z | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 9 | 0% helix, 0% strand | P9WGR1 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 943 | 0.75 | 0.78 | 86 | empty |
| 2 | 608 | 0.74 | 0.82 | 58 | empty |
| 3 | 874 | 0.74 | 0.78 | 89 | empty |
| 4 | 73 | 0.71 | 0.96 | 22 | empty |
| 5 | 530 | 0.69 | 0.79 | 60 | empty |
Interfaces
21 interfaces between chains.
- E–F · 1417 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1403 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 1388 Ų buried · 21 hydrogen bonds · protein-protein
- G–H · 1369 Ų buried · 23 hydrogen bonds · protein-protein
- A–P · 899 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 11 disulfide (disulfide).
Compared structures
- 6GH1 · HLA-E*01:03 in complex with Mtb44 · 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 E2G051
- Every structure of UniProt P61769
- Every structure of UniProt P9WGR1
- Elsewhere: RCSB PDB 6GH1 · PDBe 6GH1 · UniProt E2G051 · UniProt P61769 · UniProt P9WGR1
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