MolNFT v1 · #53011 · protein
Crystal structure of the triscatecholate siderophore binding protein feua from bacillus subtilis complexed with ferri-bacillibactin
2WHY · Iron-uptake system-binding protein: “Crystal structure of the triscatecholate siderophore binding protein feua from bacillus subtilis complexed…”. X-ray diffraction, 3 ligands (DBH, FE, CL), 1 pocket (best druggability 0.65). MolNFT…
- PDB
- 2WHY
- Type
- protein
- Length
- 289 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Iron-uptake system-binding protein; Bacillibactin
- UniProt
- P40409
- Ligands
- DBH, FE, CL
- Pockets
- 1 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Iron-uptake system-binding protein | protein | 283 | 43% helix, 21% strand | P40409 |
| B | Bacillibactin | protein | 6 | 0% helix, 0% strand | — |
Ligands and binding sites
- DBH · 2,3-dihydroxy-benzoic acid · ligand · 3 copies · chains A, B
- FE · Fe (III) ion · metal · chains A
- CL · Chloride ion · ion · 11 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 199 | 0.65 | 0.84 | 37 | DBH, FE |
Interfaces
1 interface between chains.
- A–B · 303 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 2WHY · Crystal structure of the triscatecholate siderophore binding protein FeuA from Bacillus… · the same entry in another collection · chain A against A, TM-score 1.00
- P40409 · AlphaFold monomer V2.0 prediction for iron-uptake system-binding protein (P40409) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P40409
- Elsewhere: RCSB PDB 2WHY · PDBe 2WHY · UniProt P40409
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