Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 166-174 stretch. Determined by X-ray diffraction at 1.93 Å resolution. Released 25 Jun 2014.
Explore 4KS6 in 3D Show helices and sheets RCSB PDB PDBe
4KS6 contains 21 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 | 31-32 | 2 | |
| β-strand | 33-39 | 7 | 1 |
| β-strand | 42-45 | 4 | 1 |
| α-helix | 64-66 | 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 | 126-127 | 2 | 4 |
| β-strand | 128 | 1 | 3 |
| α-helix | 131-133 | 3 | |
| β-strand | 134-138 | 5 | 1 |
| β-strand | 144-148 | 5 | 1 |
| β-strand | 151-154 | 4 | 1 |
| β-strand | 159 | 1 | 2 |
| α-helix | 173-176 | 4 | |
| β-strand | 184-187 | 4 | 1 |
| β-strand | 192-196 | 5 | 5 |
| α-helix | 200-203 | 4 | |
| β-strand | 213-214 | 2 | 5 |
| α-helix | 215-216 | 2 | |
| α-helix | 217-232 | 16 | |
| β-strand | 242-244 | 3 | 6 |
| α-helix | 249-252 | 4 | |
| β-strand | 257-259 | 3 | 6 |
| α-helix | 260-266 | 7 | |
| α-helix | 270-273 | 4 | |
| α-helix | 276-299 | 24 | |
| β-strand | 302-303 | 2 | 4 |
| α-helix | 310-320 | 11 | |
| β-strand | 324-325 | 2 | 7 |
| β-strand | 331-332 | 2 | 7 |
| α-helix | 335-343 | 9 | |
| α-helix | 344-348 | 5 | |
| α-helix | 351-358 | 8 | |
| β-strand | 372-375 | 4 | 5 |
| β-strand | 385 | 1 | 8 |
| β-strand | 389 | 1 | 8 |
| α-helix | 402-404 | 3 | |
| β-strand | 405 | 1 | 5 |
| α-helix | 410-412 | 3 | |
| β-strand | 414-418 | 5 | 5 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Botulinum neurotoxin A light chain | A | protein | 445 | Clostridium botulinum A | P0DPI1 (AlphaFold model) |
| Peptide inhibitor MPT-DPP-DAR-G-DPN-NH2 | B | protein | 6 | synthetic construct |
>4KS6_1 Botulinum neurotoxin A light chain (chains A) MGSSHHHHHHSSGLVPRGSHMPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHN KIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYS TDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNSINVIQPDGSYRSEELNLVIIGPSADI IQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVT LAHELIHAGHRLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQEN EFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDK LYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAAN FNGQNTEINNMNFTKLKNFTGLFEF
>4KS6_2 Peptide inhibitor MPT-DPP-DAR-G-DPN-NH2 (chains B) XARGFX
Water and common crystallization additives (EDO, PEG, GOL, SO4) are not listed.
Covalent modification of the active site cysteine stresses Clostridium botulinum neurotoxin A. Guitot, K., Vera, L., Le Roux, L. et al. To be published.
Other PDB entries of the same protein (UniProt P0DPI1 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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