3QIZ
Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-2
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Botulinum neurotoxin type A | polymer | 430 | 49375.7 | 1 | UniProt (A5HZZ9) Pfam (PF01742) UniProt (by SIFTS) (P0DPI1) | Clostridium botulinum | BoNT/A, Bontoxilysin-A, BOTOX |
| 2 | B (A) | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
| 3 | C (A) | (2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide | non-polymer | 434.5 | 1 | Chemie (QI2) PubChem (25134297) | |||
| 4 | D (A) | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 1 | Chemie (PEG) PubChem (8117) | |||
| 5 | E (A) | water | water | 18.0 | 149 | Chemie (HOH) |
Sequence modifications
A: 3 - 424 (UniProt: A5HZZ9)
| PDB | External Database | Details |
|---|---|---|
| Met 1 | - | expression tag |
| Gly 2 | - | expression tag |
| His 425 | - | expression tag |
| His 426 | - | expression tag |
| His 427 | - | expression tag |
| His 428 | - | expression tag |
| His 429 | - | expression tag |
| His 430 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 49375.7 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 606.0 | |
| All* | Total formula weight | 49981.7 |
