Research workbench
Crystal structure of recombinant botulinum neurotoxin type a light chain, self-inhibiting zn endopeptidase.
Analyse Crystal structure of recombinant botulinum neurotoxin type a light chain… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1E1H
- Type
- protein
- Length
- 799 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin type a light chain
- EC
- 3.4.24.69
- UniProt
- Q45894
- Ligands
- ZN
- Pockets
- 16 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 36% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Botulinum neurotoxin type a light chain (EC 3.4.24.69) | protein | 235 | 20% helix, 27% strand | Q45894 |
| B | Botulinum neurotoxin type a light chain (EC 3.4.24.69) | protein | 164 | 47% helix, 12% strand | Q45894 |
| D | Botulinum neurotoxin type a light chain (EC 3.4.24.69) | protein | 165 | 47% helix, 12% strand | Q45894 |
Ligands and binding sites
- ZN · Zinc ion · metal · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 919 | 0.76 | 0.79 | 66 | empty |
| 2 | 590 | 0.71 | 0.80 | 49 | empty |
| 3 | 53 | 0.70 | 0.98 | 18 | empty |
| 4 | 58 | 0.70 | 0.97 | 21 | empty |
| 5 | 461 | 0.66 | 0.79 | 49 | empty |
Interfaces
6 interfaces between chains.
- C–D · 3891 Ų buried · 55 hydrogen bonds · protein-protein
- A–B · 3886 Ų buried · 57 hydrogen bonds · protein-protein
- A–C · 684 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 547 Ų buried · 10 hydrogen bonds · protein-protein
- A–D · 446 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 1E1H · Crystal Structure of recombinant Botulinum Neurotoxin Type A Light Chain, self-inhibiting… · the same entry in another collection · chain D against D, TM-score 1.00
- Q45894 · AlphaFold monomer V2.0 prediction for botulinum neurotoxin type A2 (Q45894) · 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 Q45894
- Elsewhere: RCSB PDB 1E1H · PDBe 1E1H · UniProt Q45894
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