MolNFT v1 · #59133 · protein
Structure of the C. botulinum neurotoxin serotype a with an inhibitory peptide bound
3BOO · Neurotoxin a: “Structure of the C. botulinum neurotoxin serotype a with an inhibitory peptide bound”. X-ray diffraction, 2 ligands (ACE, ZN), 5 pockets (best druggability 0.54). MolNFT v1 #59133 on GenesisL1: 3D structure, binding…
- PDB
- 3BOO
- Type
- protein
- Length
- 426 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Neurotoxin a; N-ac-cratkml inhibitory peptide
- EC
- 3.4.24.69
- UniProt
- A2I2U2
- Ligands
- ACE, ZN
- Pockets
- 5 · best druggability 0.54
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Neurotoxin a (EC 3.4.24.69) | protein | 419 | 32% helix, 19% strand | A2I2U2 |
| B | N-ac-cratkml inhibitory peptide | 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
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 242 | 0.54 | 0.77 | 35 | empty |
| 2 | 76 | 0.44 | 0.81 | 16 | empty |
| 3 | 65 | 0.33 | 0.76 | 16 | empty |
| 4 | 63 | 0.31 | 0.74 | 12 | empty |
| 5 | 56 | 0.26 | 0.73 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 593 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent, 1 modified (covalent ligand, oxidation).
Compared structures
- 3BOO · Structure of the C. botulinum neurotoxin serotype A with an inhibitory peptide 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 A2I2U2
- Elsewhere: RCSB PDB 3BOO · PDBe 3BOO · UniProt A2I2U2
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