Research workbench
Crystal structure of beta toxin from staphylococcus aureus F277A, P278A mutant with bound calcium 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
- 3I46
- Type
- protein
- Length
- 578 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-hemolysin
- UniProt
- A7LAI8
- Ligands
- CA, CL
- Pockets
- 7 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 20% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-hemolysin | protein | 289 | 20% helix, 31% strand | A7LAI8 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 495 | 0.66 | 0.78 | 39 | CA |
| 2 | 466 | 0.66 | 0.78 | 49 | CA |
| 3 | 191 | 0.63 | 0.84 | 27 | empty |
| 4 | 161 | 0.45 | 0.75 | 30 | empty |
| 5 | 66 | 0.43 | 0.81 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 642 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 3I46 · Crystal structure of beta toxin from Staphylococcus aureus F277A, P278A mutant with bound… · 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 A7LAI8
- Elsewhere: RCSB PDB 3I46 · PDBe 3I46 · UniProt A7LAI8
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