Structure of PDB 5whu Chain E Binding Site BS02

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 O Residue 3 [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)		S45 G46 F75 V107 W108 T109 D110
Binding residue
(residue number reindexed from 1)		S24 G25 F54 V86 W87 T88 D89
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links