MolNFT v1 · #66892 · protein
Crystal structure of beta toxin from staphylococcus aureus F277A, P278A mutant with bound magnesium ions
3I48 · Beta-hemolysin: “Crystal structure of beta toxin from staphylococcus aureus F277A, P278A mutant with bound magnesium ions”. X-ray diffraction, 2 ligands (MG, PO4), 4 pockets (best druggability 0.64). MolNFT v1 #66892 on GenesisL1…
- 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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