Research workbench
Cell entry of botulinum neurotoxin type C is dependent upon interaction with two ganglioside molecules
Analyse Cell entry of botulinum neurotoxin type C is dependent upon interaction with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3R4S
- Type
- protein
- Length
- 848 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin type C1
- EC
- 3.4.24.69
- UniProt
- P18640
- Ligands
- SLB, SIA
- Pockets
- 11 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 9% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Botulinum neurotoxin type C1 (EC 3.4.24.69) | protein | 424 | 9% helix, 49% strand | P18640 |
Ligands and binding sites
- SLB · N-acetyl-beta-neuraminic acid · sugar · 2 copies · chains A, B
- SIA · N-acetyl-alpha-neuraminic acid · sugar · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 510 | 0.66 | 0.77 | 43 | empty |
| 2 | 405 | 0.62 | 0.77 | 32 | empty |
| 3 | 199 | 0.53 | 0.78 | 37 | empty |
| 4 | 97 | 0.47 | 0.80 | 20 | empty |
| 5 | 111 | 0.42 | 0.77 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 808 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 3R4S · Cell entry of botulinum neurotoxin type C is dependent upon interaction with two… · 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 P18640
- Elsewhere: RCSB PDB 3R4S · PDBe 3R4S · UniProt P18640
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