3V0A
2.7 angstrom crystal structure of BoNT/Ai in complex with NTNHA
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | BoNT/A | polymer | 1296 | 149449.8 | 1 | UniProt (Q7B8V4) Pfam (PF01742) Pfam (PF07952) Pfam (PF07953) Pfam (PF07951) UniProt (by SIFTS) (P0DPI1) | Clostridium botulinum | Bont/A1, Botulinum neurotoxin type A, Neurotoxin A, Neurotoxin BoNT |
| 2 | B (B) | NTNH | polymer | 1196 | 138450.3 | 1 | UniProt (Q45914) Pfam (PF01742) Pfam (PF22133) Pfam (PF07953) Pfam (PF08470) | Clostridium botulinum | Type A progenitor toxin nontoxic-nonHA |
| 3 | C (C) | Llama antibody F12 | polymer | 152 | 16163.7 | 1 | Lama glama | ||
| 4 | D (A) | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
| 5 | E (A) | CALCIUM ION | non-polymer | 40.1 | 1 | Chemie (CA) | |||
| 6 | CA, F, G, H, I... (C, A, B) | SULFATE ION | non-polymer | 96.1 | 20 | Chemie (SO4) | |||
| 7 | AA, BA, Y, Z (B) | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID | non-polymer | 195.2 | 4 | Chemie (MES) | |||
| 8 | DA, EA, FA (A, B, C) | water | water | 18.0 | 294 | Chemie (HOH) |
Sequence modifications
A: 1 - 1296 (UniProt: Q7B8V4)
B: 1 - 1193 (UniProt: Q45914)
| PDB | External Database | Details |
|---|---|---|
| Gln 224 | Glu 224 | engineered mutation |
| Ala 363 | Arg 363 | engineered mutation |
| Phe 366 | Tyr 366 | engineered mutation |
| Ala 1158 | Thr 1158 | conflict |
| PDB | External Database | Details |
|---|---|---|
| Gly -1 | - | expression tag |
| Ser 0 | - | expression tag |
| Pro 1194 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 3 |
| Total formula weight | 304063.8 | |
| Non-Polymers* | Number of molecules | 26 |
| Total formula weight | 2807.7 | |
| All* | Total formula weight | 306871.5 |
