MolNFT v1 · #30738 · protein
Crystal structure of M. tuberculosis thioredoxin reductase
2A87: “Crystal structure of M. tuberculosis thioredoxin reductase”. X-ray diffraction, 3 ligands (FAD, NAP, MG), 5 pockets (best druggability 0.81). MolNFT v1 #30738 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2A87
- Type
- protein
- Length
- 617 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin reductase
- EC
- 1.8.1.9
- UniProt
- P52214
- Ligands
- FAD, NAP, MG
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 27% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin reductase (EC 1.8.1.9) | protein | 313 | 27% helix, 27% strand | P52214 |
| B | Thioredoxin reductase (EC 1.8.1.9) | protein | 304 | 27% helix, 26% strand | P52214 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 999 | 0.81 | 0.82 | 134 | MG, FAD, NAP |
| 2 | 765 | 0.78 | 0.82 | 96 | MG, FAD, NAP |
| 3 | 376 | 0.77 | 0.87 | 45 | empty |
| 4 | 62 | 0.34 | 0.77 | 16 | empty |
| 5 | 80 | 0.31 | 0.73 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 2677 Ų buried · 55 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide, 1 cofactor (disulfide, flavinylation).
Compared structures
- 2A87 · Crystal Structure of M. tuberculosis Thioredoxin reductase · 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 P52214
- Elsewhere: RCSB PDB 2A87 · PDBe 2A87 · UniProt P52214
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