2026-02-28_00000288|ligand|9SHR

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; X-ray diffraction 2.08Å
Protein #1 304 residues (95% resolved)

MADSDINIKTGTTDIGSNTTVKTGDLVTYDKENGMHKKVFYSFIDDKNHNKKLLVIRTKGTIAGQYRVYSEEGANKSGLAWPSAFKVQLQLPDNEVAQISDYYPRNSIDTKEYMSTLTYGFNGNVTGDDTGKIGGLIGANVSIGHTLKYVQPDFKTILESPTDKKVGWKVIFNNMVNQNWGPYDRDSWNPVYGNQLFMKTRNGSMKAADNFLDPNKASSLLSSGFSPDFATVITMDRKASKQQTNIDVIYERVRDDYQLHWTSTNWKGTNTKDKWIDRSSERYKIDWEKEEMTNSAWSHPQFEK

MADSDINIKTGTTDIGSNTTVKTGDLVTYDKENGMHKKVFYSFIDDKNHNKKLLVIRTKGTIAGQYRVYSEEGANKSGLAWPSAFKVQLQLPDNEVAQISDYYPRNSIDTKEYMSTLTYGFNGNVTGDDTGKIGGLIGANVSIGHTLKYVQPDFKTILESPTDKKVGWKVIFNNMVNQNWGPYDRDSWNPVYGNQLFMKTRNGSMKAADNFLDPNKASSLLSSGFSPDFATVITMDRKASKQQTNIDVIYERVRDDYQLHWTSTNWKGTNTKDKWIDRSSERYKIDWEKEEMTNSAWSHPQFEK
Non polymer #2 A1JN0

InChI=1S/C24H34N6OS/c1-4-28(5-2)14-6-13-25-22(31)20-11-15-29(16-12-20)24-27-30-17-21(26-23(30)32-24)19-9-7-18(3)8-10-19/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,25,31)

CCN(CC)CCCNC(=O)C1CCN(CC1)c2nn3cc(nc3s2)c4ccc(cc4)C
Non polymer #3 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #4 TRS

InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1

C(C(CO)(CO)[NH3+])O
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Reference