Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor RRGF. Determined by X-ray diffraction at 1.6 Å resolution. Released 8 Feb 2012.
Explore 3QW5 in 3D Show helices and sheets RCSB PDB PDBe
3QW5 contains 22 α-helices and 23 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 |
| β-strand | 33-39 | 7 | 1 |
| β-strand | 42-48 | 7 | 1 |
| α-helix | 61-63 | 3 | |
| 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 | 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 | 192-196 | 5 | 4 |
| α-helix | 200-203 | 4 | |
| β-strand | 213-214 | 2 | 4 |
| α-helix | 215-216 | 2 | |
| α-helix | 217-232 | 16 | |
| α-helix | 236-238 | 3 | |
| β-strand | 242-244 | 3 | 5 |
| α-helix | 249-253 | 5 | |
| β-strand | 257-259 | 3 | 5 |
| α-helix | 260-266 | 7 | |
| α-helix | 268-273 | 6 | |
| α-helix | 276-299 | 24 | |
| β-strand | 302-303 | 2 | 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 type A | A | protein | 430 | Clostridium botulinum | P0DPI1 (AlphaFold model) |
| inhibitory peptide RRGF | B | protein | 5 |
>3QW5_1 Botulinum neurotoxin type A (chains A) MPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLN PPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGG STIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGY GSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPN RVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKA KSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKV LNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFT GLFEHHHHHH
>3QW5_2 inhibitory peptide RRGF (chains B) RRGFX
| ID | Name | Formula | Copies |
|---|---|---|---|
| ZN | Zinc ion | Zn | 1 |
Water and common crystallization additives (SO4) are not listed.
Peptide inhibitors of botulinum neurotoxin serotype A: design, inhibition, cocrystal structures, structure-activity relationship and pharmacophore modeling. Kumar, G., Kumaran, D., Ahmed, S.A. et al. Acta Crystallogr D Biol Crystallogr (2012) 68:511-520. DOI 10.1107/S0907444912003551 · 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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