Research workbench
Crystal structure of beta toxin from staphylococcus aureus F277A, P278A mutant with bound magnesium ions
Analyse Crystal structure of beta toxin from staphylococcus aureus F277A, P278A mutant… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3I48
- Type
- protein
- Length
- 581 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-hemolysin
- UniProt
- A7LAI8
- Ligands
- MG, PO4
- Pockets
- 4 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 20% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-hemolysin | protein | 291 | 20% helix, 31% strand | A7LAI8 |
| B | Beta-hemolysin | protein | 290 | 21% helix, 31% strand | A7LAI8 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 365 | 0.64 | 0.79 | 30 | MG, PO4 |
| 2 | 225 | 0.64 | 0.83 | 33 | empty |
| 3 | 414 | 0.63 | 0.78 | 42 | MG, PO4 |
| 4 | 107 | 0.40 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 620 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 3I48 · Crystal structure of beta toxin from Staphylococcus aureus F277A, P278A mutant with bound… · the same entry in another collection · chain B against B, 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 A7LAI8
- Elsewhere: RCSB PDB 3I48 · PDBe 3I48 · UniProt A7LAI8
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