MolNFT v1 · #91662 · protein
Crystal structure of putative thioredoxin reductase trxb from bacillus anthracis
4FK1: “Crystal structure of putative thioredoxin reductase trxb from bacillus anthracis”. X-ray diffraction, 2 ligands (FAD, MG), 9 pockets (best druggability 0.81). MolNFT v1 #91662 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4FK1
- Type
- protein
- Length
- 1,195 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative thioredoxin reductase
- UniProt
- Q81PN4
- Ligands
- FAD, MG
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 31% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Putative thioredoxin reductase | protein | 299 | 31% helix, 25% strand | Q81PN4 |
| B | Putative thioredoxin reductase | protein | 298 | 30% helix, 23% strand | Q81PN4 |
| C | Putative thioredoxin reductase | protein | 299 | 31% helix, 24% strand | Q81PN4 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 4 copies · chains A, C, D
- GOL · Glycerol · additive · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 709 | 0.81 | 0.85 | 90 | FAD |
| 2 | 792 | 0.81 | 0.84 | 94 | FAD |
| 3 | 752 | 0.81 | 0.84 | 99 | FAD |
| 4 | 731 | 0.81 | 0.85 | 95 | FAD |
| 5 | 65 | 0.32 | 0.75 | 10 | empty |
Interfaces
4 interfaces between chains.
- A–B · 2527 Ų buried · 60 hydrogen bonds · protein-protein
- C–D · 2516 Ų buried · 49 hydrogen bonds · protein-protein
- A–C · 13 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 10 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 modified (engineered, nonstandard).
Compared structures
- 4FK1 · Crystal Structure of Putative Thioredoxin Reductase TrxB from Bacillus anthracis · 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 Q81PN4
- Elsewhere: RCSB PDB 4FK1 · PDBe 4FK1 · UniProt Q81PN4
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