MolNFT v1 · #166176 · protein
Crystal structure of BONT/A-lchn domain in complex with vhh cia-D12, cia-B5, and cia-H7
6UI1: “Crystal structure of BONT/A-lchn domain in complex with vhh cia-D12, cia-B5, and cia-H7”. X-ray diffraction, 14 pockets (best druggability 0.83). MolNFT v1 #166176 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6UI1
- Type
- protein
- Length
- 1,206 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- BONT/A; Cia-H7; Cia-D12; Cia-B5
- EC
- 3.4.24.69
- UniProt
- Q7B8V4
- Pockets
- 14 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 31% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | BONT/A (EC 3.4.24.69) | protein | 851 | 42% helix, 14% strand | Q7B8V4 |
| B | Cia-H7 | protein | 114 | 3% helix, 52% strand | — |
| C | Cia-D12 | protein | 123 | 11% helix, 49% strand | — |
| D | Cia-B5 | protein | 118 | 5% helix, 47% strand | — |
Pockets
14 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 880 | 0.83 | 0.85 | 111 | empty |
| 2 | 1156 | 0.80 | 0.82 | 74 | empty |
| 3 | 531 | 0.69 | 0.79 | 48 | empty |
| 4 | 243 | 0.66 | 0.83 | 45 | empty |
| 5 | 407 | 0.65 | 0.79 | 39 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1244 Ų buried · 29 hydrogen bonds · protein-protein
- A–D · 1151 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 814 Ų buried · 5 hydrogen bonds · protein-protein
- C–D · 31 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6UI1 · Crystal structure of BoNT/A-LCHn domain in complex with VHH ciA-D12, ciA-B5, and ciA-H7 · 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 Q7B8V4
- Elsewhere: RCSB PDB 6UI1 · PDBe 6UI1 · UniProt Q7B8V4
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