MolNFT v1 · #63923 · protein
Crystal structure of bromoperoxidase from bacillus anthracis
3FOB: “Crystal structure of bromoperoxidase from bacillus anthracis”. X-ray diffraction, 2 ligands (NA, CL), 4 pockets (best druggability 0.83). MolNFT v1 #63923 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3FOB
- Type
- protein
- Length
- 830 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromoperoxidase
- UniProt
- Q81NM3
- Ligands
- NA, CL
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Bromoperoxidase | protein | 277 | 42% helix, 21% strand | Q81NM3 |
| B | Bromoperoxidase | protein | 276 | 43% helix, 19% strand | Q81NM3 |
Ligands and binding sites
- NA · Sodium ion · metal · 2 copies · chains A, B, C
- CL · Chloride ion · ion · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1179 | 0.83 | 0.84 | 94 | NA |
| 2 | 197 | 0.68 | 0.86 | 36 | empty |
| 3 | 167 | 0.67 | 0.87 | 36 | empty |
| 4 | 160 | 0.66 | 0.87 | 29 | empty |
Interfaces
3 interfaces between chains.
- A–B · 831 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 823 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 797 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (engineered).
Compared structures
- 3FOB · Crystal structure of bromoperoxidase 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 Q81NM3
- Elsewhere: RCSB PDB 3FOB · PDBe 3FOB · UniProt Q81NM3
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