Research workbench
Crystal structure of botulinum neurotoxin type a complexed with monoclonal antibody CR1
Analyse Crystal structure of botulinum neurotoxin type a complexed with monoclonal… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2NYY
- Type
- protein
- Length
- 1,700 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin type a; CR1 monoclonal antibody
- EC
- 3.4.24.69
- UniProt
- P10845
- Ligands
- ZN, CA
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 23% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin type a (EC 3.4.24.69) | protein | 1267 | 29% helix, 23% strand | P10845 |
| C | CR1 monoclonal antibody | protein | 216 | 5% helix, 51% strand | — |
| D | CR1 monoclonal antibody | protein | 217 | 7% helix, 52% 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, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1176 | 0.79 | 0.81 | 93 | empty |
| 2 | 751 | 0.79 | 0.83 | 79 | empty |
| 3 | 548 | 0.73 | 0.81 | 50 | CA |
| 4 | 380 | 0.70 | 0.82 | 51 | empty |
| 5 | 364 | 0.67 | 0.80 | 32 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1688 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 672 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 599 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 2NYY · Crystal structure of botulinum neurotoxin type A complexed with monoclonal antibody CR1 · 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 2NYY · PDBe 2NYY · UniProt P10845
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