Research workbench
A potent peptidomimetic inhibitor of botulinum neurotoxin serotype a has a very different conformation than snap-25 substrate
Analyse A potent peptidomimetic inhibitor of botulinum neurotoxin serotype a has a very… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3DS9
- Type
- protein
- Length
- 405 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin type a; Octapeptide I1 inhibitor
- EC
- 3.4.24.69
- UniProt
- A5HZZ9
- Ligands
- ZN, NI
- Pockets
- 4 · best druggability 0.51
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin type a (EC 3.4.24.69) | protein | 398 | 32% helix, 18% strand | A5HZZ9 |
| B | Octapeptide I1 inhibitor | protein | 7 | 57% helix, 0% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 158 | 0.51 | 0.79 | 23 | empty |
| 2 | 75 | 0.47 | 0.83 | 22 | empty |
| 3 | 121 | 0.39 | 0.74 | 25 | empty |
| 4 | 56 | 0.30 | 0.75 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 767 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 3DS9 · A potent peptidomimetic inhibitor of botulinum neurotoxin serotype A has a very different… · 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 A5HZZ9
- Elsewhere: RCSB PDB 3DS9 · PDBe 3DS9 · UniProt A5HZZ9
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