MolNFT v1 · #46266 · protein
Crystal structure of botulinum neurotoxin type a complexed with monoclonal antibody AR2
2NZ9: “Crystal structure of botulinum neurotoxin type a complexed with monoclonal antibody AR2”. X-ray diffraction, 2 ligands (ZN, CA), 20 pockets (best druggability 0.81). MolNFT v1 #46266 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2NZ9
- Type
- protein
- Length
- 3,400 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin type a; AR2 monoclonal antibody
- EC
- 3.4.24.69
- UniProt
- P10845
- Ligands
- ZN, CA
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 23% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Botulinum neurotoxin type a (EC 3.4.24.69) | protein | 1267 | 29% helix, 22% strand | P10845 |
| C, E | AR2 monoclonal antibody | protein | 216 | 4% helix, 49% strand | — |
| D, F | AR2 monoclonal antibody | protein | 217 | 7% helix, 51% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1080 | 0.81 | 0.82 | 72 | ZN |
| 2 | 1070 | 0.80 | 0.81 | 85 | ZN |
| 3 | 859 | 0.79 | 0.82 | 92 | empty |
| 4 | 765 | 0.79 | 0.82 | 83 | empty |
| 5 | 603 | 0.73 | 0.81 | 51 | CA |
Interfaces
6 interfaces between chains.
- C–D · 1770 Ų buried · 10 hydrogen bonds · protein-protein
- E–F · 1725 Ų buried · 11 hydrogen bonds · protein-protein
- A–D · 663 Ų buried · 16 hydrogen bonds · protein-protein
- B–F · 656 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 615 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide (disulfide).
Compared structures
- 2NZ9 · Crystal structure of botulinum neurotoxin type A complexed with monoclonal antibody AR2 · 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 P10845
- Elsewhere: RCSB PDB 2NZ9 · PDBe 2NZ9 · UniProt P10845
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