Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 53. Determined by X-ray diffraction at 2.5 Å resolution. Released 23 Sept 2020.
Explore 6XCE in 3D Show helices and sheets RCSB PDB PDBe
6XCE contains 19 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 | 12-14 | 3 | |
| β-strand | 19-23 | 5 | 1 |
| β-strand | 33-39 | 7 | 1 |
| β-strand | 42-48 | 7 | 1 |
| β-strand | 73 | 1 | 2 |
| α-helix | 81-99 | 19 | |
| α-helix | 102-113 | 12 | |
| α-helix | 115-117 | 3 | |
| β-strand | 126-127 | 2 | 3 |
| α-helix | 131-133 | 3 | |
| β-strand | 134-138 | 5 | 1 |
| α-helix | 139 | 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 | 192-194 | 3 | 4 |
| β-strand | 195-196 | 2 | 5 |
| α-helix | 200-203 | 4 | |
| β-strand | 213-214 | 2 | 5 |
| α-helix | 217-232 | 16 | |
| α-helix | 236-238 | 3 | |
| β-strand | 242-244 | 3 | 6 |
| α-helix | 249-254 | 6 | |
| β-strand | 257-259 | 3 | 6 |
| α-helix | 260-266 | 7 | |
| α-helix | 270-272 | 3 | |
| α-helix | 276-299 | 24 | |
| β-strand | 302-303 | 2 | 3 |
| 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 | 4 |
| β-strand | 385 | 1 | 8 |
| β-strand | 389 | 1 | 8 |
| α-helix | 399-404 | 6 | |
| β-strand | 405 | 1 | 5 |
| α-helix | 410-412 | 3 | |
| β-strand | 414-418 | 5 | 4 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A | A | protein | 440 | Clostridium botulinum | P0DPI0 (AlphaFold model) |
>6XCE_1 Botulinum neurotoxin type A (chains A) HHHHHHSSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPNVGQMQPVKAFKIHNKIWV IPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLG RMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFE CKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHE LIHAGHRLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRL YYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKM LTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQ NTEINNMNFTKLKNFTGLFE
| ID | Name | Formula | Copies |
|---|---|---|---|
| UZM | (3S)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-(3-sulfanylpropyl)pentanediamide | C14 H18 Cl2 N2 O3 S | 1 |
Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A. Lin, L., Olson, M.E., Sugane, T. et al. J Med Chem (2020) 63:11100-11120. DOI 10.1021/acs.jmedchem.0c01006 · PubMed
Other PDB entries of the same protein (UniProt P0DPI0 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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