Alpha-Hemolysin of S.aureus (monomer) in complex with the small molecule N-(3-(Diethylamino)propyl)-1-(6-(p-tolyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl)piperidine-4-carboxamide. Determined by X-ray diffraction at 2.08 Å resolution. Released 4 Mar 2026.
Explore 9SHR in 3D Show helices and sheets RCSB PDB PDBe
9SHR contains 8 α-helices and 25 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 | 4-6 | 3 | |
| α-helix | 8-9 | 2 | |
| β-strand | 10-13 | 4 | 1 |
| β-strand | 18-29 | 12 | 1 |
| α-helix | 30-32 | 3 | |
| β-strand | 34-45 | 12 | 1 |
| β-strand | 50-62 | 13 | 1 |
| β-strand | 66-70 | 5 | 2 |
| β-strand | 75-89 | 15 | 2 |
| β-strand | 97-102 | 6 | 1 |
| β-strand | 107 | 1 | 2 |
| β-strand | 111-115 | 5 | 3 |
| β-strand | 116-118 | 3 | 4 |
| β-strand | 124-126 | 3 | 4 |
| β-strand | 145-149 | 5 | 3 |
| β-strand | 153-158 | 6 | 2 |
| β-strand | 164-171 | 8 | 2 |
| β-strand | 174-176 | 3 | 5 |
| β-strand | 179-182 | 4 | 5 |
| β-strand | 188 | 1 | 2 |
| β-strand | 192 | 1 | 2 |
| β-strand | 197 | 1 | 6 |
| α-helix | 206-208 | 3 | |
| β-strand | 210 | 1 | 6 |
| α-helix | 211-212 | 2 | |
| α-helix | 213-215 | 3 | |
| α-helix | 218-221 | 4 | |
| β-strand | 223-224 | 2 | 1 |
| β-strand | 228-235 | 8 | 1 |
| β-strand | 242-260 | 19 | 2 |
| β-strand | 265-285 | 21 | 2 |
| β-strand | 290-297 | 8 | 2 |
| α-helix | 299-301 | 3 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Alpha-hemolysin | A | protein | 304 | Staphylococcus aureus | Q2G1X0 (AlphaFold model) |
>9SHR_1 Alpha-hemolysin (chains A) MADSDINIKTGTTDIGSNTTVKTGDLVTYDKENGMHKKVFYSFIDDKNHNKKLLVIRTKG TIAGQYRVYSEEGANKSGLAWPSAFKVQLQLPDNEVAQISDYYPRNSIDTKEYMSTLTYG FNGNVTGDDTGKIGGLIGANVSIGHTLKYVQPDFKTILESPTDKKVGWKVIFNNMVNQNW GPYDRDSWNPVYGNQLFMKTRNGSMKAADNFLDPNKASSLLSSGFSPDFATVITMDRKAS KQQTNIDVIYERVRDDYQLHWTSTNWKGTNTKDKWIDRSSERYKIDWEKEEMTNSAWSHP QFEK
| ID | Name | Formula | Copies |
|---|---|---|---|
| A1JN0 | ~{N}-[3-(diethylamino)propyl]-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadia… | C24 H34 N6 O S | 1 |
Water and common crystallization additives (NA, SO4, TRS) are not listed.
An Imidazo[2,1-b][1,3,4]thiadiazole Derivative Inhibits the Virulence Factor alpha-Hemolysin by Blocking the Pullout of Its Stem Domain. Korotkov, V.S., Lukat, P., Di Lucrezia, R. et al. ChemMedChem (2026) 21:e202501098-e202501098. DOI 10.1002/cmdc.202501098 · PubMed
Other PDB entries of the same protein (UniProt Q2G1X0 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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