Research workbench
Crystal structure of GLU158ALA/THR159ALA/ASN160ALA- a triple mutant of clostridium botulinum neurotoxin E catalytic domain
Analyse Crystal structure of GLU158ALA/THR159ALA/ASN160ALA- a triple mutant of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1ZKX
- Type
- protein
- Length
- 787 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin type E
- EC
- 3.4.24.69
- UniProt
- Q00496
- Ligands
- ZN, CL
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin type E (EC 3.4.24.69) | protein | 400 | 34% helix, 18% strand | Q00496 |
| B | Botulinum neurotoxin type E (EC 3.4.24.69) | protein | 387 | 36% helix, 18% strand | Q00496 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 996 | 0.82 | 0.83 | 101 | empty |
| 2 | 226 | 0.54 | 0.78 | 41 | ZN |
| 3 | 193 | 0.54 | 0.79 | 38 | empty |
| 4 | 73 | 0.35 | 0.76 | 22 | empty |
| 5 | 55 | 0.28 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1266 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 1ZKX · Crystal structure of Glu158Ala/Thr159Ala/Asn160Ala- a triple mutant of Clostridium… · the same entry in another collection · chain A against A, TM-score 1.00
- Q00496 · AlphaFold monomer V2.0 prediction for botulinum neurotoxin type E (Q00496) · a predicted model of the same protein · chain B 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 Q00496
- Elsewhere: RCSB PDB 1ZKX · PDBe 1ZKX · UniProt Q00496
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