MolNFT v1 · #144543 · protein
2.45 ångström resolution crystal structure thioredoxin reductase from francisella tularensis.
6BWT: “2.45 ångström resolution crystal structure thioredoxin reductase from francisella tularensis.”. X-ray diffraction, 2 ligands (SO4, CL), 13 pockets (best druggability 0.84). MolNFT v1 #144543 on GenesisL1: 3D structure, binding sites…
- PDB
- 6BWT
- Type
- protein
- Length
- 1,106 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin reductase
- EC
- 1.8.1.9
- UniProt
- Q5NHG5
- Ligands
- SO4, CL
- Pockets
- 13 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 27% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin reductase (EC 1.8.1.9) | protein | 276 | 28% helix, 32% strand | Q5NHG5 |
| B | Thioredoxin reductase (EC 1.8.1.9) | protein | 278 | 27% helix, 32% strand | Q5NHG5 |
| C | Thioredoxin reductase (EC 1.8.1.9) | protein | 277 | 27% helix, 33% strand | Q5NHG5 |
| D | Thioredoxin reductase (EC 1.8.1.9) | protein | 275 | 28% helix, 33% strand | Q5NHG5 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 13 copies · chains A, C, B, D
- CL · Chloride ion · ion · 6 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 233 | 0.84 | 0.96 | 43 | empty |
| 2 | 232 | 0.83 | 0.96 | 46 | empty |
| 3 | 869 | 0.81 | 0.83 | 75 | SO4 |
| 4 | 849 | 0.78 | 0.81 | 79 | CL, SO4 |
| 5 | 1148 | 0.73 | 0.76 | 86 | SO4 |
Interfaces
5 interfaces between chains.
- B–C · 1661 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 1399 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 1304 Ų buried · 17 hydrogen bonds · protein-protein
- B–D · 591 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 468 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6BWT · 2.45 Angstrom Resolution Crystal Structure Thioredoxin Reductase from Francisella… · the same entry in another collection · chain A against A, 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 Q5NHG5
- Elsewhere: RCSB PDB 6BWT · PDBe 6BWT · UniProt Q5NHG5
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