Structure of PDB 5whu Chain E Binding Site BS01

Receptor Information
>5whu Chain E (length=119) Species: 85569 (Salmonella enterica subsp. enterica serovar Typhimurium str. DT104) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NMADYNTYQSNVQINNLSYGVYRSGDKESQFFCVGLKRGSQVPNVHTICK
IDVFGTHKQGFDNMLATARYYYATGEDVRIYYKENVWTDRNFTAAFSGNE
LIAITTCTSSDYCMGPTLP
Ligand information
Ligand IDSIA
InChIInChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKeySQVRNKJHWKZAKO-YRMXFSIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
FormulaC11 H19 N O9
NameN-acetyl-alpha-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
alpha-sialic acid;
O-SIALIC ACID
ChEMBLCHEMBL1234621
DrugBankDB03721
ZINCZINC000004081651
PDB chain5whu Chain N Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5whu Evolution of host adaptation in the Salmonella typhoid toxin.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y29 Q30 S31 R59 N65
Binding residue
(residue number reindexed from 1)		Y8 Q9 S10 R38 N44
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links