Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A wild-type. Determined by X-ray diffraction at 1.87 Å resolution. Released 15 Aug 2012.
Explore 4EJ5 in 3D Show helices and sheets RCSB PDB PDBe
4EJ5 contains 20 α-helices and 24 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.
| Element | Residues | Length | Sheet |
|---|---|---|---|
| α-helix | 13-14 | 2 | |
| β-strand | 19-23 | 5 | 1 |
| α-helix | 30-32 | 3 | |
| β-strand | 33-39 | 7 | 1 |
| β-strand | 42-48 | 7 | 1 |
| α-helix | 54-56 | 3 | |
| β-strand | 73 | 1 | 2 |
| α-helix | 81-99 | 19 | |
| α-helix | 102-113 | 12 | |
| α-helix | 115-117 | 3 | |
| β-strand | 119 | 1 | 3 |
| β-strand | 126-128 | 3 | 3 |
| α-helix | 131-133 | 3 | |
| β-strand | 134-138 | 5 | 1 |
| β-strand | 144-148 | 5 | 1 |
| β-strand | 151-155 | 5 | 1 |
| β-strand | 159 | 1 | 2 |
| β-strand | 164-166 | 3 | 1 |
| β-strand | 184-187 | 4 | 1 |
| β-strand | 192-196 | 5 | 4 |
| α-helix | 200-203 | 4 | |
| β-strand | 213-214 | 2 | 4 |
| α-helix | 215-216 | 2 | |
| α-helix | 217-232 | 16 | |
| β-strand | 242-244 | 3 | 5 |
| α-helix | 249-254 | 6 | |
| β-strand | 257-259 | 3 | 5 |
| α-helix | 260-266 | 7 | |
| α-helix | 268-273 | 6 | |
| α-helix | 276-299 | 24 | |
| β-strand | 302-304 | 3 | 3 |
| α-helix | 310-320 | 11 | |
| β-strand | 324-325 | 2 | 6 |
| β-strand | 331-332 | 2 | 6 |
| α-helix | 335-343 | 9 | |
| α-helix | 344-348 | 5 | |
| α-helix | 351-358 | 8 | |
| β-strand | 372-375 | 4 | 4 |
| β-strand | 385 | 1 | 7 |
| β-strand | 389 | 1 | 7 |
| α-helix | 402-404 | 3 | |
| β-strand | 405 | 1 | 4 |
| α-helix | 410-412 | 3 | |
| β-strand | 414-418 | 5 | 4 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Botulinum neurotoxin A light chain | A | protein | 445 | Clostridium botulinum | P0DPI1 (AlphaFold model) |
>4EJ5_1 Botulinum neurotoxin A light chain (chains A) MGSSHHHHHHSSGLVPRGSHMPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHN KIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYS TDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADI IQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVT LAHELIHAGHRLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQEN EFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDK LYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAAN FNGQNTEINNMNFTKLKNFTGLFEF
Water and common crystallization additives (EDO, GOL, IMD, SO4) are not listed.
Structural Framework for Covalent Inhibition of Clostridium botulinum Neurotoxin A by Targeting Cys165. Stura, E.A., Le Roux, L., Guitot, K. et al. J Biol Chem (2012) 287:33607-33614. DOI 10.1074/jbc.M112.396697 · PubMed
Other PDB entries of the same protein (UniProt P0DPI1 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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